Compound Detail

CHEMBL5974947

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N#Cc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5974947
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPQGWIWZWZNROO-OZAIVSQSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.5

MW (Da)

4.04

ALogP

HBA

HBD

124.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 12 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.05	9.05	0.9	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	8.7	8.7	2.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.62	8.58	2.4	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	8.16	8.16	6.9	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.7	7.7	20.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.52	7.52	30.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	0.9	nM	9.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	0.9	nM	9.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	2.0	nM	8.7	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	2.4	nM	8.62	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	2.9	nM	8.54	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	6.9	nM	8.16	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	6.9	nM	8.16	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	20.0	nM	7.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	20.0	nM	7.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	30.0	nM	7.52	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine