Compound Information

General Information of the Compound

Compound ID

CP0011191

Compound Name

4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

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Synonyms

4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide

4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE

4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1Hpyrazol-1-yl] benzenesulfonamide

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

AI-525

Benzenesulfonamide,4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)

CEL

CEP-33222

Celebra

Celebra (TN)

Celebrex

Celebrex (TN)

Celebrex, Celebra, Celecoxib

Celecox

Celecoxi

Celecoxib

Celecoxib (JAN/USAN/INN)

Celecoxib (SC-58635)

Celecoxib [Old RN]

Celecoxib [USAN]

Celocoxib

Eurocox

Medicoxib

Onsenal

P-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide

PMID26394986-Compound-22

Pfizer brand of celecoxib

SC 58635

SC-58553, SC-58635

SC-58635

SC58635

Solexa

TPI-336

Xilebao

YM 177

YM-177

YM177

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Structure

Formula

C17H14F3N3O2S

Molecular Weight

381.379

Canonical SMILES

Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F

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InChI

InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

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InChIKey

RZEKVGVHFLEQIL-UHFFFAOYSA-N

CAS

169590-42-5

184007-95-2

194044-54-7

Physicochemical Property

logP	3.51392
Rotatable Bonds	3
Heavy Atom Count	26
Polar Areas	77.98
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Complexity	26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID

CID: 2662

SID: 14755918

ChEMBL ID

CHEMBL118

DrugBank ID

DB00482

Map of Molecular Bioactivity Related to the Compound

Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity

Table of Molecular Bioactivities Related to the Compound

Protein ID: PT00209, Carbonic anhydrase

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	Ki = 34.2 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 34.2 nM

Protein ID: PT01176, cGMP-specific 3',5'-cyclic phosphodiesterase

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 37000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 36000 nM

Protein ID: PT02932, Cytochrome c oxidase subunit 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 280 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 293 nM
2	IC50 = 540 nM

Protein ID: PT00817, Cytochrome P450 2D6

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 1000 nM Bioactivity Info	TI LI LO TS

Protein ID: PT06109, Geminin

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000015	SW480 Cell Line Info	Homo sapiens (Human)	1
1	Potency ~ 31622.8 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00991, Histone deacetylase 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 1185 nM Bioactivity Info	TI LI LO TS

Protein ID: PT01213, Histone deacetylase 6

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 643 nM Bioactivity Info	TI LI LO TS

Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000156	HT-1080 Cell Line Info	Homo sapiens (Human)	1
1	Potency ~ 23109.3 nM Bioactivity Info	TI LI LO TS

Protein ID: PT02025, Prostaglandin E synthase

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000065	HEK293-EBNA Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 425 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 540 nM

Protein ID: PT00940, Prostaglandin G/H synthase 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000058	T-REx-293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 410 nM Bioactivity Info	TI LI LO TS
CL000880	COS Cell Line Info	Chlorocebus aethiops (Green monkey)	1
1	IC50 = 1689 nM Bioactivity Info	TI LI LO TS
CL000100	U-937 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 5100 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	IC50 = 13500 nM Bioactivity Info	TI LI LO TS
CL000249	OVCAR-3 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 80900 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 > 1000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 125 nM
2	IC50 = 131.97 nM
3	IC50 = 300 nM
4	IC50 = 2600 nM
5	IC50 = 5330 nM
6	IC50 = 6120 nM
7	IC50 = 6130 nM
8	IC50 = 6300 nM
9	IC50 = 6650 nM
10	IC50 = 7000 nM
11	IC50 = 7700 nM
12	IC50 = 8000 nM
13	IC50 = 8750 nM
14	IC50 = 9200 nM
15	IC50 = 10000 nM
16	IC50 = 10700 nM
17	IC50 = 12470 nM
18	IC50 = 14000 nM
19	IC50 = 14200 nM
20	IC50 = 15000 nM
21	IC50 = 15030 nM
22	IC50 = 15275 nM
23	IC50 = 19880 nM
24	IC50 = 20400 nM
25	IC50 = 22900 nM
26	IC50 = 23000 nM
27	IC50 = 24300 nM
28	IC50 = 24470 nM
29	IC50 = 25390 nM
30	IC50 = 25740 nM
31	IC50 = 27000 nM
32	IC50 = 27500 nM
33	IC50 = 27830 nM
34	IC50 = 32600 nM
35	IC50 = 36440 nM
36	IC50 = 37310 nM
37	IC50 = 43370 nM
38	IC50 = 46890 nM
39	IC50 = 100000 nM
40	IC50 > 10000 nM
41	IC50 > 50000 nM
42	IC50 < 100000 nM

Protein ID: PT01898, Prostaglandin G/H synthase 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000158	J774 Cell Line Info	Mus musculus (Mouse)	3
1	IC50 = 3700 nM Bioactivity Info	TI LI LO TS
2	IC50 = 3840 nM Bioactivity Info	TI LI LO TS
3	IC50 = 5100 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.7 nM
2	IC50 = 4877.025539 nM

Protein ID: PT00901, Prostaglandin G/H synthase 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	2
1	IC50 = 2 nM Bioactivity Info	TI LI LO TS
2	IC50 = 36 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 36 nM Bioactivity Info	TI LI LO TS
2	IC50 = 63 nM Bioactivity Info	TI LI LO TS
CL000058	T-REx-293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 57 nM Bioactivity Info	TI LI LO TS
CL000880	COS Cell Line Info	Chlorocebus aethiops (Green monkey)	1
1	IC50 = 68 nM Bioactivity Info	TI LI LO TS
CL000763	143.98.2 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 79 nM Bioactivity Info	TI LI LO TS
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 150 nM Bioactivity Info	TI LI LO TS
2	IC50 = 484 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.52 nM
2	IC50 = 2.2 nM
3	IC50 = 4.8 nM
4	IC50 = 6 nM
5	IC50 = 6.8 nM
6	IC50 = 7 nM
7	IC50 = 10 nM
8	IC50 = 11.2 nM
9	IC50 = 12 nM
10	IC50 = 12.2 nM
11	IC50 = 16 nM
12	IC50 = 17.79 nM
13	IC50 = 19 nM
14	IC50 = 20 nM
15	IC50 = 28 nM
16	IC50 = 30 nM
17	IC50 = 35 nM
18	IC50 = 35.56 nM
19	IC50 = 36 nM
20	IC50 = 39.81 nM
21	IC50 = 40 nM
22	IC50 = 45 nM
23	IC50 = 49 nM
24	IC50 = 50 nM
25	IC50 = 50.7 nM
26	IC50 = 52 nM
27	IC50 = 54 nM
28	IC50 = 56 nM
29	IC50 = 56.7 nM
30	IC50 = 57 nM
31	IC50 = 60 nM
32	IC50 = 65 nM
33	IC50 = 70 nM
34	IC50 = 72 nM
35	IC50 = 90 nM
36	IC50 = 100 nM
37	IC50 = 120 nM
38	IC50 = 130 nM
39	IC50 = 132 nM
40	IC50 = 140 nM
41	IC50 = 150 nM
42	IC50 = 160 nM
43	IC50 = 190 nM
44	IC50 = 200 nM
45	IC50 = 220 nM
46	IC50 = 230 nM
47	IC50 = 240 nM
48	IC50 = 250 nM
49	IC50 = 260 nM
50	IC50 = 270 nM
51	IC50 = 280 nM
52	IC50 = 290 nM
53	IC50 = 300 nM
54	IC50 = 310 nM
55	IC50 = 340 nM
56	IC50 = 350 nM
57	IC50 = 360 nM
58	IC50 = 400 nM
59	IC50 = 410 nM
60	IC50 = 500 nM
61	IC50 = 540 nM
62	IC50 = 640 nM
63	IC50 = 700 nM
64	IC50 = 780 nM
65	IC50 = 800 nM
66	IC50 = 840 nM
67	IC50 = 870 nM
68	IC50 = 880 nM
69	IC50 = 900 nM
70	IC50 = 950 nM
71	IC50 = 1000 nM
72	IC50 = 1070 nM
73	IC50 = 1100 nM
74	IC50 = 1140 nM
75	IC50 = 1200 nM
76	IC50 = 1300 nM
77	IC50 = 1310 nM
78	IC50 = 2660 nM
79	IC50 < 300 nM
80	Ka = 46511.62791 nM
81	Ki = 0.47 nM

Protein ID: PT01062, Prostaglandin G/H synthase 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000014	RAW 264.7 Cell Line Info	Mus musculus (Mouse)	2
1	IC50 = 8.7 nM Bioactivity Info	TI LI LO TS
2	IC50 = 120 nM Bioactivity Info	TI LI LO TS
CL000158	J774 Cell Line Info	Mus musculus (Mouse)	5
1	IC50 = 60 nM Bioactivity Info	TI LI LO TS
2	IC50 = 61 nM Bioactivity Info	TI LI LO TS
3	IC50 = 79 nM Bioactivity Info	TI LI LO TS
4	IC50 = 80000 nM Bioactivity Info	TI LI LO TS
5	IC50 = 95000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.51 nM
2	IC50 = 9.3 nM
3	IC50 = 26.220567 nM
4	IC50 = 30 nM
5	IC50 = 39.81 nM
6	IC50 = 52.441135 nM
7	IC50 > 25000 nM

Cell Viability or Cytotoxicity Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000068	A-549 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 15600 nM	TI LI LO TS
CL000141	LNCaP Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 50400 nM	TI LI LO TS

Clinical Information about the Compound

Drug 1 ( Celecoxib )

Drug Name	Celecoxib
Company	Pfizer
Indication	Rheumatoid arthritis Approved Pain Phase 3
Target(s)	Prostaglandin G/H synthase 2 (COX-2) Target Info Inhibitor

Drug 2 ( PMID26394986-Compound-22 )

Drug Name	PMID26394986-Compound-22
Company	G. D. SEARLE & CO. GAO, Danchen HLINAK, Anthony, J. MAZHARY, Ahmad, M. TRUELOVE, James, E. VAUGHN, Margaret, B., Woodhull
Target(s)	Signal transducer and activator of transcription 3 (STAT3) Target Info Inhibitor

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han