Compound Detail

CHEMBL5574229

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)c1ccc(CC(C)c2sc(N)nc2C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5574229
Phase	Preclinical
Structure Type	MOL
InChI Key	FNKMDTXRMVZUEY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.4

MW (Da)

3.89

ALogP

HBA

HBD

76.2

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
COP9 signalosome complex subunit 5 CHEMBL4105809	IC50	4.87	4.85	13490.0	2
MDA-MB-231 CHEMBL400	IC50	4.85	4.85	14020.0	1
HCT-116 CHEMBL394	IC50	4.79	4.79	16290.0	1
HepG2 CHEMBL395	IC50	4.43	4.43	37290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
COP9 signalosome complex subunit 5	IC50	=	13490.0	nM	4.87	Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) t...	39129245
MDA-MB-231	IC50	=	14020.0	nM	4.85	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	39129245
COP9 signalosome complex subunit 5	IC50	=	14900.0	nM	4.83	Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) t...	39129245
HCT-116	IC50	=	16290.0	nM	4.79	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	39129245
HepG2	IC50	=	37290.0	nM	4.43	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	39129245

PubMed	DOI	Target Context	# Activities
39129245	10.1021/acs.jmedchem.4c01514	COP9 signalosome complex subunit 5	4
39129245	10.1021/acs.jmedchem.4c01514	MDA-MB-231	1
39129245	10.1021/acs.jmedchem.4c01514	HCT-116	1
39129245	10.1021/acs.jmedchem.4c01514	HepG2	1

Data from ChEMBL 36 via Core Engine