Compound Detail

CHEMBL6026293

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Cc1cncc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(S(=O)(=O)NC4CCCNC4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6026293
Phase	Preclinical
Structure Type	MOL
InChI Key	SLODBPIAZZPOFN-VXSFFCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

464.6

MW (Da)

3.32

ALogP

HBA

HBD

100.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H28N4O3S
MW	464.59
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-1.20

Activity Summary

IC50 12 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.82	7.82	15.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.75	7.75	18.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.68	7.68	21.0	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	6.92	6.92	121.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.8	6.8	158.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.75	6.75	179.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.08	6.08	825.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	IC50	=	15.0	nM	7.82	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 2	IC50	=	15.0	nM	7.82	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	18.0	nM	7.75	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Rho-associated protein kinase 1	IC50	=	18.0	nM	7.75	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Tyrosine-protein kinase JAK2	IC50	=	21.0	nM	7.68	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK2	IC50	=	21.0	nM	7.68	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK1	IC50	=	121.0	nM	6.92	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Non-receptor tyrosine-protein kinase TYK2	IC50	=	158.0	nM	6.8	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	179.0	nM	6.75	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Tyrosine-protein kinase JAK3	IC50	=	179.0	nM	6.75	JAK Kinase Assays: Compounds were prepared in the exact same manner as described...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	825.0	nM	6.08	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	825.0	nM	6.08	ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st...	-

Data from ChEMBL 36 via Core Engine