Compound Information

General Information of the Compound

Compound ID

CP0012129

Compound Name

INCB-018424

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Synonyms

Ruxolitinib

Ruxolitinib (JAK inhibitor)

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Structure

Formula

C17H18N6

Molecular Weight

306.373

Canonical SMILES

N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12

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InChI

InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1

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InChIKey

HFNKQEVNSGCOJV-OAHLLOKOSA-N

CAS

941678-49-5

Physicochemical Property

logP	3.46638
Rotatable Bonds	4
Heavy Atom Count	23
Polar Areas	83.18
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Complexity	23

"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: 25126798

SID: 81071277

ChEMBL ID

CHEMBL1789941

DrugBank ID

DB08877

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: PT01540, Non-receptor tyrosine-protein kinase TYK2

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 = 19 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.4 nM
2	IC50 = 0.72 nM
3	IC50 = 10.3 nM
4	IC50 = 11 nM
5	IC50 = 19 nM
6	IC50 = 30 nM
7	IC50 = 30.1 nM
8	Kd = 0.9 nM
9	Kd = 1400 nM
10	Ki = 0.5 nM
11	Ki = 0.55 nM

Protein ID: PT01659, Tyrosine-protein kinase JAK1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000128	TF-1 Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 24 nM Bioactivity Info	TI LI LO TS
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 3.3 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 4 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.43 nM
2	IC50 = 0.6 nM
3	IC50 = 0.8 nM
4	IC50 = 1.1 nM
5	IC50 = 1.2 nM
6	IC50 = 3 nM
7	IC50 = 3.2 nM
8	IC50 = 3.3 nM
9	IC50 = 6 nM
10	IC50 = 6.4 nM
11	IC50 = 7 nM
12	IC50 = 38 nM
13	IC50 = 1053 nM
14	Kd = 3.4 nM
15	Kd > 10000 nM
16	Ki = 0.09 nM
17	Ki = 0.2 nM

Protein ID: PT01214, Tyrosine-protein kinase JAK2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000128	TF-1 Cell Line Info	Homo sapiens (Human)	2
1	EC50 = 12 nM Bioactivity Info	TI LI LO TS
2	IC50 = 6.85 nM Bioactivity Info	TI LI LO TS
CL000131	HEK293-F Cell Line Info	Homo sapiens (Human)	2
1	EC50 = 3800 nM Bioactivity Info	TI LI LO TS
2	IC50 = 0.4 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 0.6 nM Bioactivity Info	TI LI LO TS
2	Kd = 28.2 nM Bioactivity Info	TI LI LO TS
CL000224	SET-2 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 1.84 nM Bioactivity Info	TI LI LO TS
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	IC50 = 2.8 nM Bioactivity Info	TI LI LO TS
2	IC50 = 4.1 nM Bioactivity Info	TI LI LO TS
CL000082	HEL Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 274 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 0.056 nM
2	IC50 = 0.12 nM
3	IC50 = 0.2 nM
4	IC50 < 0.3 nM
5	IC50 = 0.7 nM
6	IC50 < 1 nM
7	IC50 = 2.7 nM
8	IC50 = 2.8 nM
9	IC50 = 2.9 nM
10	IC50 = 3 nM
11	IC50 = 6 nM
12	IC50 = 8.8 nM
13	IC50 = 9 nM
14	IC50 = 60 nM
15	IC50 = 677 nM
16	IC50 = 4982 nM
17	Kd = 0.036 nM
18	Ki = 0.1 nM
19	Ki = 0.24 nM

Protein ID: PT04886, Tyrosine-protein kinase JAK2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000077	Ba/F3 Cell Line Info	Mus musculus (Mouse)	1
1	EC50 = 186 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00892, Tyrosine-protein kinase JAK3

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 = 51 nM Bioactivity Info	TI LI LO TS
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 428 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 2.8 nM
2	IC50 = 10.7 nM
3	IC50 = 14.6 nM
4	IC50 = 20.7 nM
5	IC50 = 428 nM
6	IC50 = 430 nM
7	IC50 = 487 nM
8	IC50 = 1940 nM
9	IC50 > 300 nM
10	IC50 > 400 nM
11	IC50 >= 8000 nM
12	Kd = 2 nM
13	Ki = 3.2 nM
14	Ki = 3.22 nM

Clinical Information about the Compound

Drug 1 ( Ruxolitinib )

Drug Name	Ruxolitinib
Company	Incyte
Indication	High-risk myelofibrosis Approved Essential thrombocythemia Phase 4 Pancreatic cancer Phase 3 Atopic dermatitis Phase 1/2 Vitiligo Phase 1/2
Target(s)	Janus kinase 2 (JAK-2) Target Info Modulator Janus kinase 1 (JAK-1) Target Info Modulator Urokinase plasminogen activator surface receptor (PLAUR) Target Info Inhibitor

Drug 2 ( Ruxolitinib )

Drug Name	Ruxolitinib
Company	Incyte
Indication	Myelofibrosis Approved Coronavirus Disease 2019 (COVID-19) Phase 3
Target(s)	HUMAN janus kinase 1 (JAK-1) Target Info Inhibitor HUMAN janus kinase 2 (JAK-2) Target Info Inhibitor

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han