Compound Detail

CHEMBL6057592

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Cc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)NC[C@@H]4CCCNC4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6057592
Phase	Preclinical
Structure Type	MOL
InChI Key	YUXHVLCKVCBVIZ-MNCZXYIWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.6

MW (Da)

3.56

ALogP

HBA

HBD

100.2

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 8.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.35	8.35	4.5	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.05	8.05	9.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.89	7.89	13.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.0	7.0	100.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.72	6.72	189.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.7	6.7	200.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.29	6.29	507.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	4.5	nM	8.35	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 JAK2	IC50	=	13.0	nM	7.89	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	100.0	nM	7.0	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	189.0	nM	6.72	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	200.0	nM	6.7	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	507.0	nM	6.29	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine