Compound Detail

CHEMBL5798502

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O=C(Nc1cccnn1)c1ccc(C2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5798502
Phase	Preclinical
Structure Type	MOL
InChI Key	AJFYMCKXLCRURF-BPGUCPLFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

4.02

ALogP

HBA

HBD

96.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.6	8.6	2.5	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.37	8.37	4.3	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.16	7.16	70.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.82	6.82	150.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	2.5	nM	8.6	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	4.3	nM	8.37	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	70.0	nM	7.16	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	150.0	nM	6.82	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK3	IC50	=	200.0	nM	6.7	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-

Data from ChEMBL 36 via Core Engine