Compound Detail

CHEMBL5908333

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O=C(Nc1cc2c(Cl)cncc2s1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5908333
Phase	Preclinical
Structure Type	MOL
InChI Key	RBJUUZRKUCSSRS-JKSUJKDBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.0

MW (Da)

5.03

ALogP

HBA

HBD

101.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.96	7.96	11.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.92	7.92	12.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.77	7.77	17.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.6	7.6	25.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.78	6.78	167.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.69	6.69	205.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	5.43	5.43	3750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	11.0	nM	7.96	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	12.0	nM	7.92	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	17.0	nM	7.77	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 1	IC50	=	25.0	nM	7.6	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	167.0	nM	6.78	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	205.0	nM	6.69	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	3750.0	nM	5.43	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine