Compound Detail

CHEMBL5787843

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CCc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5787843
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPRHGJOOCBVZCP-XMMISQBUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.6

MW (Da)

4.74

ALogP

HBA

HBD

101.0

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.1	9.1	0.8	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	8.57	8.57	2.7	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.38	8.375	4.2	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.92	7.92	12.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.72	7.72	19.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.36	7.36	44.0	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.35	7.35	45.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	0.8	nM	9.1	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	0.8	nM	9.1	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	2.7	nM	8.57	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK3	IC50	=	4.2	nM	8.38	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	4.3	nM	8.37	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	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	=	19.0	nM	7.72	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 1	IC50	=	44.0	nM	7.36	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	44.0	nM	7.36	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	45.0	nM	7.35	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	45.0	nM	7.35	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine