Compound Detail

CHEMBL4244717

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CC(C)S(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4244717
Phase	Preclinical
Structure Type	MOL
InChI Key	CXRWTDRYOGHWRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.6

MW (Da)

4.02

ALogP

HBA

HBD

116.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.19

Ki 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.7	8.7	2.0	1
THP-1 CHEMBL614245	IC50	7.19	7.19	64.0	1
Unchecked CHEMBL612545	Ki	6.46	6.46	350.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.31	5.31	4900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	Ki	=	2.0	nM	8.7	Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-A...	30082069
THP-1	IC50	=	64.0	nM	7.19	Antimigratory activity in human THP1 cells assessed as inhibition of MCP-1 media...	30082069
Unchecked	Ki	=	350.0	nM	6.46	Inhibition of PKA (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrat...	30082069
Cytochrome P450 3A4	IC50	=	4900.0	nM	5.31	Inhibition of CYP3A4 (unknown origin)	30082069

PubMed	DOI	Target Context	# Activities
30082069	10.1016/j.bmcl.2018.06.040	Unchecked	2
30082069	10.1016/j.bmcl.2018.06.040	Rho-associated protein kinase 1	1
30082069	10.1016/j.bmcl.2018.06.040	Cytochrome P450 3A4	1
30082069	10.1016/j.bmcl.2018.06.040	THP-1	1

Data from ChEMBL 36 via Core Engine