Compound Detail

CHEMBL5910422

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CCc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5910422
Phase	Preclinical
Structure Type	MOL
InChI Key	LGJCROJOXONCGF-OZAIVSQSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

473.6

MW (Da)

4.13

ALogP

HBA

HBD

113.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H23N5O3S
MW	473.56
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-1.45

Activity Summary

IC50 19 meas. best 9.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	9.22	8.96	0.6	3
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.0	9.0	1.0	3
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.24	8.24	5.8	3
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	8.14	8.14	7.3	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.92	7.92	12.0	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.06	6.06	875.0	3
Rho-associated protein kinase 1 CHEMBL3231	IC50	5.96	5.9333	1087.0	3

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	=	0.6	nM	9.22	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	=	1.0	nM	9.0	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	1.0	nM	9.0	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	1.0	nM	9.0	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	3.6	nM	8.44	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK3	IC50	=	5.8	nM	8.24	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	5.8	nM	8.24	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	5.8	nM	8.24	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	7.3	nM	8.14	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	7.3	nM	8.14	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...	-
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...	-
Rho-associated protein kinase 2	IC50	=	875.0	nM	6.06	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	880.0	nM	6.06	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	875.0	nM	6.06	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	1087.0	nM	5.96	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	1200.0	nM	5.92	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	1200.0	nM	5.92	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine