Compound Detail

CHEMBL5764381

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O=C(Nc1ccc2cncc(Cl)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)NC[C@@H]2CCCNC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5764381
Phase	Preclinical
Structure Type	MOL
InChI Key	JBXUKWIGBDQLCO-ONVWQOPBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

499.0

MW (Da)

3.91

ALogP

HBA

HBD

100.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 12 meas. best 8.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.36	8.095	4.4	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	8.29	8.145	5.1	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.0	8.0	10.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.75	7.75	18.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.29	6.89	51.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.21	7.015	61.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	4.4	nM	8.36	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 1	IC50	=	5.1	nM	8.29	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	10.0	nM	8.0	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	10.0	nM	8.0	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	14.8	nM	7.83	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	18.0	nM	7.75	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	51.0	nM	7.29	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	61.0	nM	7.21	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	153.0	nM	6.82	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	325.0	nM	6.49	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	500.0	nM	6.3	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine