Compound Detail

CHEMBL5963304

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O=C(Nc1ccc2cncc(C(F)(F)F)c2c1)[C@@H]1C[C@H]1c1ccc(S(=O)(=O)Nc2nccs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5963304
Phase	Preclinical
Structure Type	MOL
InChI Key	KIHVUPJHESXXLX-PKOBYXMFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.5

MW (Da)

5.25

ALogP

HBA

HBD

101.0

PSA (Å²)

0.36

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	7.92	7.92	12.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.82	7.82	15.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.8	7.8	16.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.27	7.27	54.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.58	6.58	260.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.44	6.44	360.0	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 JAK3	IC50	=	12.0	nM	7.92	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	15.0	nM	7.82	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	16.0	nM	7.8	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	54.0	nM	7.27	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	260.0	nM	6.58	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	360.0	nM	6.44	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine