Compound Detail

CHEMBL5994968

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N#CCc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5994968
Phase	Preclinical
Structure Type	MOL
InChI Key	DJCIBWVKUOLMEK-OZAIVSQSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.5

MW (Da)

3.63

ALogP

HBA

HBD

137.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.7	8.7	2.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.98	7.98	10.5	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.98	7.98	10.5	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.94	7.94	11.5	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.71	7.71	19.5	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	5.81	5.81	1550.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	5.47	5.47	3400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	2.0	nM	8.7	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	10.5	nM	7.98	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	10.5	nM	7.98	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	11.5	nM	7.94	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	19.5	nM	7.71	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	1550.0	nM	5.81	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	3400.0	nM	5.47	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine