Compound Detail

CHEMBL5856025

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O=C(Nc1ccc2cncc(Cl)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2cccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5856025
Phase	Preclinical
Structure Type	MOL
InChI Key	NLGFHGWLXCBAQB-LWMIZPGFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

479.0

MW (Da)

4.83

ALogP

HBA

HBD

101.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H19ClN4O3S
MW	478.96
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.59

Activity Summary

IC50 15 meas. best 8.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.85	8.835	1.4	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	8.1	7.435	8.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.77	7.76	17.0	2
Signal transducer and activator of transcription 5A CHEMBL5403	IC50	7.24	7.24	57.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.17	7.17	67.0	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.09	6.885	82.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.8	6.8	160.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.42	6.42	381.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	1.4	nM	8.85	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	1.5	nM	8.82	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	8.0	nM	8.1	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	17.0	nM	7.77	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...	-
Signal transducer and activator of transcription 5A	IC50	=	57.0	nM	7.24	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	67.0	nM	7.17	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	67.0	nM	7.17	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	82.0	nM	7.09	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 1	IC50	=	160.0	nM	6.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	160.0	nM	6.8	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK1	IC50	=	170.0	nM	6.77	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	210.0	nM	6.68	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	381.0	nM	6.42	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	381.0	nM	6.42	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine