Compound Detail

CHEMBL5572586

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CC(Cc1ccc(C(C)(C)C)cc1)c1sc(N)nc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5572586
Phase	Preclinical
Structure Type	MOL
InChI Key	CGIONQOYTNVOFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

4.07

ALogP

HBA

HBD

76.2

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
COP9 signalosome complex subunit 5 CHEMBL4105809	IC50	4.9	4.81	12560.0	2
MDA-MB-231 CHEMBL400	IC50	4.64	4.64	22800.0	1
HCT-116 CHEMBL394	IC50	4.62	4.62	24100.0	1
HepG2 CHEMBL395	IC50	4.41	4.41	39140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
COP9 signalosome complex subunit 5	IC50	=	12560.0	nM	4.9	Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) t...	39129245
COP9 signalosome complex subunit 5	IC50	=	19000.0	nM	4.72	Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) t...	39129245
MDA-MB-231	IC50	=	22800.0	nM	4.64	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	39129245
HCT-116	IC50	=	24100.0	nM	4.62	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	39129245
HepG2	IC50	=	39140.0	nM	4.41	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	7
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