Compound Detail

CHEMBL5739910

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N=C(N)NS(=O)(=O)c1ccc(C2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5739910
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTBJDQDNHPHYGS-QRWMCTBCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

409.5

MW (Da)

2.15

ALogP

HBA

HBD

138.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H19N5O3S
MW	409.47
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.11

Activity Summary

IC50 12 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	IC50	9.4	9.4	0.4	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.7	8.7	2.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.35	8.35	4.5	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.72	7.72	19.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.64	7.64	23.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.46	7.46	34.5	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.1	7.1	79.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	IC50	=	0.4	nM	9.4	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	0.4	nM	9.4	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	2.0	nM	8.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	2.0	nM	8.7	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	4.5	nM	8.35	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	4.5	nM	8.35	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	19.0	nM	7.72	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	23.0	nM	7.64	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	23.0	nM	7.64	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	34.5	nM	7.46	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	34.5	nM	7.46	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	79.0	nM	7.1	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-

Data from ChEMBL 36 via Core Engine