Compound Detail

CHEMBL5566554

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Nc1nc(C(=O)O)c(CCc2cccc3ccccc23)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5566554
Phase	Preclinical
Structure Type	MOL
InChI Key	JHLDVUUTMWSEMF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.4

MW (Da)

3.36

ALogP

HBA

HBD

76.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.75	4.75	17670.0	1
MDA-MB-231 CHEMBL400	IC50	4.65	4.65	22440.0	1
COP9 signalosome complex subunit 5 CHEMBL4105809	IC50	4.55	4.535	28300.0	2
HepG2 CHEMBL395	IC50	4.51	4.51	30800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	17670.0	nM	4.75	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	39129245
MDA-MB-231	IC50	=	22440.0	nM	4.65	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	39129245
COP9 signalosome complex subunit 5	IC50	=	28300.0	nM	4.55	Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) t...	39129245
COP9 signalosome complex subunit 5	IC50	=	30340.0	nM	4.52	Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) t...	39129245
HepG2	IC50	=	30800.0	nM	4.51	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	3
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