Compound Information

General Information of the Compound

Compound ID

CP0005387

Compound Name

Avandamet

Show/Hide

Structure

Formula

C18H19N3O3S

Molecular Weight

357.435

Canonical SMILES

CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1

Show/Hide

InChI

InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)

Show/Hide

InChIKey

YASAKCUCGLMORW-UHFFFAOYSA-N

CAS

122320-73-4

Physicochemical Property

logP	2.4909
Rotatable Bonds	7
Heavy Atom Count	25
Polar Areas	71.53
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Complexity	25

"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).

Show/Hide

Click to Show/Hide the External Link(s) of This Compound

PubChem ID

CID: 77999

SID: 50086904

ChEMBL ID

CHEMBL121

DrugBank ID

DB00412

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: PT05334, ATP-binding cassette sub-family C member 4

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 = 21000 nM Bioactivity Info	TI LI LO TS

Protein ID: PT04542, Bile salt export pump

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 = 2800 nM Bioactivity Info	TI LI LO TS

Protein ID: PT06095, Hepatic sodium/bile acid cotransporter

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000043	U2OS Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 5100 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00910, Peroxisome proliferator-activated receptor alpha

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000063	Hep-G2 Cell Line Info	Homo sapiens (Human)	3
1	EC50 = 39 nM Bioactivity Info	TI LI LO TS
2	EC50 > 10000 nM Bioactivity Info	TI LI LO TS
3	EC50 > 12000 nM Bioactivity Info	TI LI LO TS
CL000053	COS-7 Cell Line Info	Chlorocebus aethiops (Green monkey)	3
1	EC50 = 3390 nM Bioactivity Info	TI LI LO TS
2	EC50 > 10000 nM Bioactivity Info	TI LI LO TS
3	EC50 = 10000 nM Bioactivity Info	TI LI LO TS
CL000044	CV-1 Cell Line Info	Chlorocebus aethiops (Green monkey)	2
1	EC50 = 3460 nM Bioactivity Info	TI LI LO TS
2	EC50 > 10000 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	3
1	EC50 > 10000 nM Bioactivity Info	TI LI LO TS
2	EC50 = 10580 nM Bioactivity Info	TI LI LO TS
3	EC50 > 5000 nM Bioactivity Info	TI LI LO TS
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	1
1	EC50 > 10000 nM Bioactivity Info	TI LI LO TS
CL000109	COS-1 Cell Line Info	Chlorocebus aethiops (Green monkey)	2
1	EC50 > 1000 nM Bioactivity Info	TI LI LO TS
2	EC50 > 3000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	EC50 = 140 nM
2	EC50 = 200 nM
3	EC50 = 240 nM
4	EC50 = 3000 nM
5	EC50 = 4100 nM
6	EC50 > 10000 nM
7	EC50 > 32000 nM
8	IC50 > 5 nM
9	IC50 > 10000 nM
10	IC50 > 15000 nM
11	IC50 > 50000 nM
12	IC50 > 100000 nM
13	Ki > 33300 nM

Protein ID: PT01919, Peroxisome proliferator-activated receptor alpha

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000109	COS-1 Cell Line Info	Chlorocebus aethiops (Green monkey)	1
1	EC50 > 3000 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00909, Peroxisome proliferator-activated receptor delta

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000053	COS-7 Cell Line Info	Chlorocebus aethiops (Green monkey)	1
1	EC50 = 8890 nM Bioactivity Info	TI LI LO TS
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	1
1	EC50 > 10000 nM Bioactivity Info	TI LI LO TS
CL000044	CV-1 Cell Line Info	Chlorocebus aethiops (Green monkey)	1
1	EC50 > 10000 nM Bioactivity Info	TI LI LO TS
CL000109	COS-1 Cell Line Info	Chlorocebus aethiops (Green monkey)	2
1	EC50 > 1000 nM Bioactivity Info	TI LI LO TS
2	EC50 > 3000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	EC50 = 3620 nM
2	IC50 > 5 nM
3	IC50 > 10000 nM
4	IC50 > 50000 nM
5	Ki > 33300 nM

Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000053	COS-7 Cell Line Info	Chlorocebus aethiops (Green monkey)	6
1	EC50 = 4 nM Bioactivity Info	TI LI LO TS
2	EC50 = 30 nM Bioactivity Info	TI LI LO TS
3	EC50 = 43 nM Bioactivity Info	TI LI LO TS
4	EC50 = 100 nM Bioactivity Info	TI LI LO TS
5	EC50 = 144 nM Bioactivity Info	TI LI LO TS
6	EC50 = 396 nM Bioactivity Info	TI LI LO TS
CL001002	GeneBLAzer UAS-bla HEK 293H Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 8 nM Bioactivity Info	TI LI LO TS
CL000063	Hep-G2 Cell Line Info	Homo sapiens (Human)	8
1	EC50 = 10 nM Bioactivity Info	TI LI LO TS
2	EC50 = 20 nM Bioactivity Info	TI LI LO TS
3	EC50 = 39 nM Bioactivity Info	TI LI LO TS
4	EC50 = 40 nM Bioactivity Info	TI LI LO TS
5	EC50 = 50 nM Bioactivity Info	TI LI LO TS
6	EC50 = 82 nM Bioactivity Info	TI LI LO TS
7	EC50 = 158 nM Bioactivity Info	TI LI LO TS
8	EC50 = 223 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	24
1	EC50 = 10 nM Bioactivity Info	TI LI LO TS
2	EC50 = 35 nM Bioactivity Info	TI LI LO TS
3	EC50 = 39 nM Bioactivity Info	TI LI LO TS
4	EC50 = 40 nM Bioactivity Info	TI LI LO TS
5	EC50 = 43 nM Bioactivity Info	TI LI LO TS
6	EC50 = 45 nM Bioactivity Info	TI LI LO TS
7	EC50 = 49 nM Bioactivity Info	TI LI LO TS
8	EC50 = 76 nM Bioactivity Info	TI LI LO TS
9	EC50 = 100 nM Bioactivity Info	TI LI LO TS
10	EC50 = 120 nM Bioactivity Info	TI LI LO TS
11	EC50 = 134 nM Bioactivity Info	TI LI LO TS
12	EC50 = 156 nM Bioactivity Info	TI LI LO TS
13	EC50 = 190 nM Bioactivity Info	TI LI LO TS
14	EC50 = 260 nM Bioactivity Info	TI LI LO TS
15	EC50 = 296.9 nM Bioactivity Info	TI LI LO TS
16	EC50 = 300 nM Bioactivity Info	TI LI LO TS
17	EC50 = 310 nM Bioactivity Info	TI LI LO TS
18	EC50 = 480.6 nM Bioactivity Info	TI LI LO TS
19	EC50 = 1100 nM Bioactivity Info	TI LI LO TS
20	EC50 = 43710 nM Bioactivity Info	TI LI LO TS
21	IC50 = 7.7 nM Bioactivity Info	TI LI LO TS
22	IC50 = 88.4 nM Bioactivity Info	TI LI LO TS
23	IC50 = 22000 nM Bioactivity Info	TI LI LO TS
24	Kd = 47.6 nM Bioactivity Info	TI LI LO TS
CL000197	MG-63 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 11 nM Bioactivity Info	TI LI LO TS
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 15 nM Bioactivity Info	TI LI LO TS
CL000109	COS-1 Cell Line Info	Chlorocebus aethiops (Green monkey)	6
1	EC50 = 20 nM Bioactivity Info	TI LI LO TS
2	EC50 = 21 nM Bioactivity Info	TI LI LO TS
3	EC50 = 23 nM Bioactivity Info	TI LI LO TS
4	EC50 = 48 nM Bioactivity Info	TI LI LO TS
5	EC50 = 120 nM Bioactivity Info	TI LI LO TS
6	EC50 = 200 nM Bioactivity Info	TI LI LO TS
CL000043	U2OS Cell Line Info	Homo sapiens (Human)	2
1	EC50 = 20 nM Bioactivity Info	TI LI LO TS
2	EC50 = 50 nM Bioactivity Info	TI LI LO TS
CL000044	CV-1 Cell Line Info	Chlorocebus aethiops (Green monkey)	7
1	EC50 = 30 nM Bioactivity Info	TI LI LO TS
2	EC50 = 33 nM Bioactivity Info	TI LI LO TS
3	EC50 = 43 nM Bioactivity Info	TI LI LO TS
4	EC50 = 76 nM Bioactivity Info	TI LI LO TS
5	EC50 = 89.13 nM Bioactivity Info	TI LI LO TS
6	EC50 = 100 nM Bioactivity Info	TI LI LO TS
7	EC50 = 308 nM Bioactivity Info	TI LI LO TS
CL000083	MCF-7 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 87 nM Bioactivity Info	TI LI LO TS
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	EC50 = 100 nM Bioactivity Info	TI LI LO TS
CL000148	Huh-7 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 220 nM Bioactivity Info	TI LI LO TS
CL000035	NIH 3T3 Cell Line Info	Mus musculus (Mouse)	1
1	EC50 = 320 nM Bioactivity Info	TI LI LO TS
CL000051	BHK-21 Cell Line Info	Mesocricetus auratus (Golden hamster)	1
1	EC50 = 450 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	EC50 = 2.7 nM
2	EC50 = 10 nM
3	EC50 = 18 nM
4	EC50 = 20 nM
5	EC50 = 26 nM
6	EC50 = 40 nM
7	EC50 = 83 nM
8	EC50 = 89.13 nM
9	EC50 = 100 nM
10	EC50 = 115 nM
11	EC50 = 120 nM
12	EC50 = 140 nM
13	EC50 = 160 nM
14	EC50 = 169 nM
15	EC50 = 190 nM
16	EC50 = 210 nM
17	EC50 = 268 nM
18	EC50 = 657 nM
19	EC50 = 2880 nM
20	EC50 = 44000 nM
21	IC50 = 11 nM
22	IC50 = 12 nM
23	IC50 = 38 nM
24	IC50 = 43 nM
25	IC50 = 48 nM
26	IC50 = 67 nM
27	IC50 = 70 nM
28	IC50 = 75.52 nM
29	IC50 = 76 nM
30	IC50 = 90 nM
31	IC50 = 92 nM
32	IC50 = 103 nM
33	IC50 = 112 nM
34	IC50 = 199 nM
35	IC50 = 200 nM
36	IC50 = 210 nM
37	IC50 = 250 nM
38	IC50 = 256 nM
39	IC50 = 267 nM
40	IC50 = 274 nM
41	IC50 = 292 nM
42	IC50 = 298 nM
43	IC50 = 440 nM
44	IC50 = 4400 nM
45	Kd = 1.2 nM
46	Kd = 7 nM
47	Kd = 14.8 nM
48	Kd = 120 nM
49	Kd = 3300 nM
50	Kd = 4980 nM
51	Ki = 5.8 nM
52	Ki = 8 nM
53	Ki = 10 nM
54	Ki = 17 nM
55	Ki = 27.11 nM
56	Ki = 46.77 nM
57	Ki = 49 nM
58	Ki = 50 nM
59	Ki = 59 nM
60	Ki = 74 nM
61	Ki = 120 nM
62	Ki = 136 nM
63	Ki = 440 nM

Protein ID: PT02973, Peroxisome proliferator-activated receptor gamma

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 30 nM Bioactivity Info	TI LI LO TS
CL000044	CV-1 Cell Line Info	Chlorocebus aethiops (Green monkey)	1
1	EC50 = 60 nM Bioactivity Info	TI LI LO TS

Cell Viability or Cytotoxicity Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000293	HLF Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 156600 nM	TI LI LO TS

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han