Compound Detail

CHEMBL5824125

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Cc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)Nc4nccs4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5824125
Phase	Preclinical
Structure Type	MOL
InChI Key	MXYAWDJBECRKLX-LEWJYISDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

464.6

MW (Da)

4.54

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	C23H20N4O3S2
MW	464.57
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.65

Activity Summary

IC50 19 meas. best 9.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.46	9.46	0.3	3
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	9.4	8.83	0.4	3
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	8.31	8.31	4.9	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	8.3	8.3	5.0	3
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.91	7.91	12.3	3
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.7	7.7	20.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	0.35	nM	9.46	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	0.35	nM	9.46	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	0.35	nM	9.46	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	0.4	nM	9.4	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	2.4	nM	8.62	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	3.4	nM	8.47	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	4.9	nM	8.31	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	4.9	nM	8.31	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	5.0	nM	8.3	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	5.0	nM	8.3	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	5.0	nM	8.3	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	12.3	nM	7.91	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	12.3	nM	7.91	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	12.3	nM	7.91	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	20.0	nM	7.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	20.0	nM	7.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	20.0	nM	7.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine