Compound Detail

CHEMBL5770511

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Cc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)NC4CCNC4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5770511
Phase	Preclinical
Structure Type	MOL
InChI Key	GYMRIGZBUYFIEU-NWZLQDFTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

450.6

MW (Da)

2.93

ALogP

HBA

HBD

100.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H26N4O3S
MW	450.56
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-1.23

Activity Summary

IC50 17 meas. best 7.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.77	7.77	17.0	3
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.68	7.68	21.0	3
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.68	7.68	21.0	3
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	6.99	6.99	102.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.76	6.76	175.0	3
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.7	6.7	200.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.12	6.12	759.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	17.0	nM	7.77	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	17.0	nM	7.77	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	17.0	nM	7.77	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Rho-associated protein kinase 2	IC50	=	21.0	nM	7.68	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	21.0	nM	7.68	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	21.0	nM	7.68	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	21.0	nM	7.68	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	21.0	nM	7.68	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	21.0	nM	7.68	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK1	IC50	=	102.0	nM	6.99	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	175.0	nM	6.76	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	175.0	nM	6.76	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	175.0	nM	6.76	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	200.0	nM	6.7	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	759.0	nM	6.12	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	759.0	nM	6.12	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	759.0	nM	6.12	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine