Compound Detail

CHEMBL5575733

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COc1ccc2cc([C@@H](C)c3sc(N)nc3C(=O)O)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5575733
Phase	Preclinical
Structure Type	MOL
InChI Key	KGHBWRDKJZSNOY-SECBINFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

3.74

ALogP

HBA

HBD

85.4

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
COP9 signalosome complex subunit 5 CHEMBL4105809	IC50	4.77	4.67	16840.0	2
HCT-116 CHEMBL394	IC50	4.39	4.39	40920.0	1
HepG2 CHEMBL395	IC50	4.28	4.28	52070.0	1
MDA-MB-231 CHEMBL400	IC50	4.17	4.17	68280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
COP9 signalosome complex subunit 5	IC50	=	16840.0	nM	4.77	Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) t...	39129245
COP9 signalosome complex subunit 5	IC50	=	26890.0	nM	4.57	Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) t...	39129245
HCT-116	IC50	=	40920.0	nM	4.39	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	39129245
HepG2	IC50	=	52070.0	nM	4.28	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	39129245
MDA-MB-231	IC50	=	68280.0	nM	4.17	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	39129245

PubMed	DOI	Target Context	# Activities
39129245	10.1021/acs.jmedchem.4c01514	COP9 signalosome complex subunit 5	7
39129245	10.1021/acs.jmedchem.4c01514	Unchecked	2
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