Compound Detail

CHEMBL5991927

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O=C(Nc1ccc2cnccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2cccnn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5991927
Phase	Preclinical
Structure Type	MOL
InChI Key	QFHANDBITKFWTC-BPGUCPLFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

445.5

MW (Da)

3.57

ALogP

HBA

HBD

113.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H19N5O3S
MW	445.50
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.56

Activity Summary

IC50 12 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	9.3	9.3	0.5	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.19	8.19	6.4	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.03	8.03	9.4	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.42	7.42	38.0	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.38	7.38	42.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.95	6.95	112.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.55	6.55	280.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	0.5	nM	9.3	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	0.5	nM	9.3	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	6.4	nM	8.19	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	6.4	nM	8.19	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	9.4	nM	8.03	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	9.4	nM	8.03	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	38.0	nM	7.42	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	38.0	nM	7.42	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	42.0	nM	7.38	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	112.0	nM	6.95	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	280.0	nM	6.55	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	280.0	nM	6.55	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine