Compound Detail

CHEMBL6063322

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Cc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6063322
Phase	Preclinical
Structure Type	MOL
InChI Key	WIBJQYDYJUACSD-OZAIVSQSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.5

MW (Da)

4.62

ALogP

HBA

HBD

101.0

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 9.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.19	9.19	0.7	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	9.1	9.1	0.8	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	9.05	9.05	0.9	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	8.14	8.14	7.3	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	8.0	8.0	10.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.03	7.03	93.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.92	6.92	121.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	0.65	nM	9.19	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	0.8	nM	9.1	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	0.9	nM	9.05	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	7.3	nM	8.14	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	10.0	nM	8.0	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	93.0	nM	7.03	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	121.0	nM	6.92	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine