Compound Detail

CHEMBL5954872

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Cc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5954872
Phase	Preclinical
Structure Type	MOL
InChI Key	KIMCXIRMMLNCFO-XMMISQBUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

458.5

MW (Da)

4.48

ALogP

HBA

HBD

101.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H22N4O3S
MW	458.54
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.41

Activity Summary

IC50 22 meas. best 8.94

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.94	8.9333	1.1	3
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.89	7.2433	13.0	3
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.75	7.73	18.0	3
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.44	7.3867	36.0	3
Signal transducer and activator of transcription 5A CHEMBL5403	IC50	7.39	7.39	41.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.01	6.9533	98.0	3
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.94	6.9133	114.0	3
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.8	6.8	159.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	1.15	nM	8.94	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	1.15	nM	8.94	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	1.2	nM	8.92	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	13.0	nM	7.89	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	18.0	nM	7.75	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	19.0	nM	7.72	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	19.0	nM	7.72	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	36.0	nM	7.44	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Signal transducer and activator of transcription 5A	IC50	=	41.0	nM	7.39	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	44.0	nM	7.36	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	44.0	nM	7.36	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	98.0	nM	7.01	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	98.0	nM	7.01	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 1	IC50	=	114.0	nM	6.94	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK1	IC50	=	120.0	nM	6.92	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	120.0	nM	6.92	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 1	IC50	=	125.0	nM	6.9	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	125.0	nM	6.9	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	146.0	nM	6.84	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	159.0	nM	6.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine