Compound Detail

CHEMBL4076947

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Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4076947
Phase	Preclinical
Structure Type	MOL
InChI Key	YFSPSGACYXXNNF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.2

MW (Da)

4.65

ALogP

HBA

HBD

103.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 9.15

EC50 2 meas. best 7.18

IC50 1 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	9.15	9.15	0.7	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.66	7.66	22.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	Ki	7.64	7.63	23.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.24	7.24	58.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	EC50	7.18	7.18	66.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.05	7.05	89.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.97	6.97	108.0	1
Janus Kinase (JAK) CHEMBL2363062	IC50	5.89	5.89	1300.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	EC50	5.85	5.85	1400.0	1

Parameter	Value	Units	Species
CL	5.1	mL.min-1.kg-1	Rattus norvegicus
CL	3.6	mL.min-1.kg-1	Canis lupus familiaris
CL	59.0	mL.min-1.kg-1	Mus musculus
CL	20.0	mL.min-1.kg-1	Rattus norvegicus
CL	11.0	mL.min-1.kg-1	Homo sapiens
CL	31.0	mL.min-1.kg-1	Mus musculus
CL	11.0	mL.min-1.kg-1	Rattus norvegicus
CL	14.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	Ki	=	0.7	nM	9.15	Inhibition of TYK2 (unknown origin) by biochemical assay	28830649
Tyrosine-protein kinase JAK2	Ki	=	22.0	nM	7.66	Inhibition of JAK2 (unknown origin) by biochemical assay	28830649
Tyrosine-protein kinase JAK1	Ki	=	23.0	nM	7.64	Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ...	30981576
Tyrosine-protein kinase JAK1	Ki	=	24.0	nM	7.62	Inhibition of JAK1 (unknown origin)	28830649
Tyrosine-protein kinase JAK3	Ki	=	58.0	nM	7.24	Inhibition of JAK3 (unknown origin)	28830649
Non-receptor tyrosine-protein kinase TYK2	EC50	=	66.0	nM	7.18	Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3...	28830649
Cyclin-dependent kinase 2	Ki	=	89.0	nM	7.05	Inhibition of CDK2 (unknown origin)	28830649
Cyclin-dependent kinase 9	Ki	=	108.0	nM	6.97	Inhibition of CDK9 (unknown origin)	28830649
Janus Kinase (JAK)	IC50	=	1300.0	nM	5.89	Inhibition of JAK in human BEAS-2B cells assessed as reduction in IL13-induced S...	30981576
Tyrosine-protein kinase JAK2	EC50	=	1400.0	nM	5.85	Inhibition of JAK2 (unknown origin) assessed as reduction in EPO-mediated STAT5 ...	28830649

PubMed	DOI	Target Context	# Activities
28830649	10.1016/j.bmcl.2017.08.022	Mus musculus	14
28830649	10.1016/j.bmcl.2017.08.022	Unchecked	12
28830649	10.1016/j.bmcl.2017.08.022	Plasma	6
28830649	10.1016/j.bmcl.2017.08.022	ADMET	5
30981576	10.1016/j.bmcl.2019.04.008	Unchecked	4
28830649	10.1016/j.bmcl.2017.08.022	Liver	3
28830649	10.1016/j.bmcl.2017.08.022	Tyrosine-protein kinase JAK2	2
28830649	10.1016/j.bmcl.2017.08.022	Non-receptor tyrosine-protein kinase TYK2	2
28830649	10.1016/j.bmcl.2017.08.022	Cyclin-dependent kinase 2	2
28830649	10.1016/j.bmcl.2017.08.022	Cyclin-dependent kinase 9	2
30981576	10.1016/j.bmcl.2019.04.008	ADMET	2
30981576	10.1016/j.bmcl.2019.04.008	Janus Kinase (JAK)	1
30981576	10.1016/j.bmcl.2019.04.008	Tyrosine-protein kinase JAK1	1
28830649	10.1016/j.bmcl.2017.08.022	Canis familiaris	1
28830649	10.1016/j.bmcl.2017.08.022	Rattus norvegicus	1
28830649	10.1016/j.bmcl.2017.08.022	Substance-P receptor	1
28830649	10.1016/j.bmcl.2017.08.022	Tyrosine-protein kinase JAK3	1
28830649	10.1016/j.bmcl.2017.08.022	Tyrosine-protein kinase JAK1	1

Data from ChEMBL 36 via Core Engine