Compound Detail

CHEMBL5935057

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O=C(Nc1ccc2cnccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ccccn2)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5935057
Phase	Preclinical
Structure Type	MOL
InChI Key	MURRHZDIBOUBHB-GFOWMXPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

462.5

MW (Da)

4.31

ALogP

HBA

HBD

101.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H19FN4O3S
MW	462.51
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.78

Activity Summary

IC50 12 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.6	8.6	2.5	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.4	8.4	4.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.19	8.19	6.4	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.76	7.76	17.5	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.71	7.71	19.5	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.64	7.64	23.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.13	7.13	74.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	2.5	nM	8.6	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	2.5	nM	8.6	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	4.0	nM	8.4	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	4.0	nM	8.4	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...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	17.5	nM	7.76	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	17.5	nM	7.76	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK3	IC50	=	19.5	nM	7.71	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	19.5	nM	7.71	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	23.0	nM	7.64	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	74.0	nM	7.13	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-

Data from ChEMBL 36 via Core Engine