Compound Detail

CHEMBL5997512

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O=C(Nc1ccc2cncc(C3CC3)c2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5997512
Phase	Preclinical
Structure Type	MOL
InChI Key	BKEHNYHAXJMZKG-BJKOFHAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

484.6

MW (Da)

5.05

ALogP

HBA

HBD

101.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H24N4O3S
MW	484.58
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-1.32

Activity Summary

IC50 14 meas. best 9.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	9.7	8.945	0.2	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	9.4	8.755	0.4	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.02	8.86	0.9	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	8.19	7.995	6.5	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.9	7.86	12.7	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.46	7.2	35.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.17	6.945	67.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	0.2	nM	9.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK3	IC50	=	0.4	nM	9.4	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	0.95	nM	9.02	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	2.0	nM	8.7	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	6.4	nM	8.19	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK1	IC50	=	6.5	nM	8.19	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	7.7	nM	8.11	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	12.7	nM	7.9	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	15.0	nM	7.82	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	16.0	nM	7.8	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	35.0	nM	7.46	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	67.0	nM	7.17	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	116.0	nM	6.94	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	190.0	nM	6.72	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine