Compound Detail

CHEMBL2376144

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C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2376144
Phase	Preclinical
Structure Type	MOL
InChI Key	CBAQRGUWFGLMKB-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.9

MW (Da)

2.27

ALogP

HBA

HBD

132.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.96

Kd 4 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.96	8.96	1.1	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	8.85	8.85	1.4	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	7.96	7.96	11.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.66	7.66	22.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.51	7.51	31.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	Kd	7.14	7.14	73.0	1
JAK3/JAK1 CHEMBL3038491	IC50	6.62	6.62	240.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Kd	6.46	6.46	350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	1.1	nM	8.96	Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVK...	23540648
Tyrosine-protein kinase JAK3	Kd	=	1.4	nM	8.85	Binding affinity to JAK3 (unknown origin) by ligand displacement assay	23540648
Tyrosine-protein kinase JAK2	Kd	=	11.0	nM	7.96	Binding affinity to JAK2 (unknown origin) by ligand displacement assay	23540648
Tyrosine-protein kinase JAK2	IC50	=	22.0	nM	7.66	Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVK...	23540648
Tyrosine-protein kinase JAK1	IC50	=	31.0	nM	7.51	Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVK...	23540648
Tyrosine-protein kinase JAK1	Kd	=	73.0	nM	7.14	Binding affinity to JAK1 (unknown origin) by ligand displacement assay	23540648
JAK3/JAK1	IC50	=	240.0	nM	6.62	Inhibition of JAK3/1 in human T cells expressing CD3 assessed as inhibition of I...	23540648
Non-receptor tyrosine-protein kinase TYK2	Kd	=	350.0	nM	6.46	Binding affinity to TYK2 (unknown origin) by ligand displacement assay	23540648

PubMed	DOI	Target Context	# Activities
23540648	10.1016/j.bmcl.2013.02.012	Unchecked	7
23540648	10.1016/j.bmcl.2013.02.012	Tyrosine-protein kinase JAK2	3
23540648	10.1016/j.bmcl.2013.02.012	Tyrosine-protein kinase JAK1	2
23540648	10.1016/j.bmcl.2013.02.012	Tyrosine-protein kinase JAK3	2
23540648	10.1016/j.bmcl.2013.02.012	Protein kinase C zeta type	1
23540648	10.1016/j.bmcl.2013.02.012	No relevant target	1
23540648	10.1016/j.bmcl.2013.02.012	Hepatocyte growth factor receptor	1
23540648	10.1016/j.bmcl.2013.02.012	Ribosomal protein S6 kinase alpha-5	1
23540648	10.1016/j.bmcl.2013.02.012	Serine/threonine-protein kinase 3	1
23540648	10.1016/j.bmcl.2013.02.012	Mitogen-activated protein kinase 14	1
23540648	10.1016/j.bmcl.2013.02.012	Serine/threonine-protein kinase PAK 2	1
23540648	10.1016/j.bmcl.2013.02.012	Serine/threonine-protein kinase pim-2	1
23540648	10.1016/j.bmcl.2013.02.012	Protein kinase C beta type	1
23540648	10.1016/j.bmcl.2013.02.012	Serine/threonine-protein kinase D2	1
23540648	10.1016/j.bmcl.2013.02.012	Non-receptor tyrosine-protein kinase TYK2	1
23540648	10.1016/j.bmcl.2013.02.012	MAP kinase-activated protein kinase 5	1
23540648	10.1016/j.bmcl.2013.02.012	Rho-associated protein kinase 2	1
23540648	10.1016/j.bmcl.2013.02.012	Ribosomal protein S6 kinase alpha-1	1
23540648	10.1016/j.bmcl.2013.02.012	Serine/threonine-protein kinase Sgk1	1
23540648	10.1016/j.bmcl.2013.02.012	Proto-oncogene tyrosine-protein kinase Src	1

Data from ChEMBL 36 via Core Engine