Compound Detail

CHEMBL5987641

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O=C(Nc1ccc2cnccc2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ccccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5987641
Phase	Preclinical
Structure Type	MOL
InChI Key	FKLDWZRWKZTOCJ-FOIFJWKZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

444.5

MW (Da)

4.17

ALogP

HBA

HBD

101.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H20N4O3S
MW	444.52
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.50

Activity Summary

IC50 12 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	IC50	9.4	8.725	0.4	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	9.22	8.66	0.6	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.22	8.96	0.6	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.7	8.46	2.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.33	8.165	4.7	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.92	7.92	12.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.6	7.6	25.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	IC50	=	0.4	nM	9.4	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	0.6	nM	9.22	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	0.6	nM	9.22	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...	-
Rho-associated protein kinase 2	IC50	=	2.0	nM	8.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK3	IC50	=	4.7	nM	8.33	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	6.0	nM	8.22	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	8.0	nM	8.1	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	9.0	nM	8.05	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK3	IC50	=	10.0	nM	8.0	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	12.0	nM	7.92	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	25.0	nM	7.6	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-

Data from ChEMBL 36 via Core Engine