Compound Detail

CHEMBL5938026

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5938026
Phase	Preclinical
Structure Type	MOL
InChI Key	PFOOXZQINUSRCD-ULBRSDOQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

3.13

ALogP

HBA

HBD

124.0

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.1	8.1	8.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.85	7.85	14.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.82	7.82	15.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.23	7.23	59.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.6	6.6	250.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.42	6.42	380.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	5.63	5.63	2350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	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	=	14.0	nM	7.85	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	15.0	nM	7.82	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	59.0	nM	7.23	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	250.0	nM	6.6	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	380.0	nM	6.42	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	2350.0	nM	5.63	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine