Compound Detail

CHEMBL3706582

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CC(Nc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3706582
Phase	Preclinical
Structure Type	MOL
InChI Key	RPRLFYWSPUCFEU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.5

MW (Da)

1.73

ALogP

HBA

HBD

187.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.92	5.92	1200.0	1
WiDr CHEMBL614647	IC50	5.89	5.89	1300.0	1
SW480 CHEMBL612544	IC50	5.8	5.8	1600.0	1
Unchecked CHEMBL612545	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	1200.0	nM	5.92	In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells...	6694171
WiDr	IC50	=	1300.0	nM	5.89	In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells...	6694171
SW480	IC50	=	1600.0	nM	5.8	In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells...	6694171
Unchecked	IC50	=	1900.0	nM	5.72	In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells...	6694171

PubMed	DOI	Target Context	# Activities
6694171	10.1021/jm00368a023	Unchecked	1
6694171	10.1021/jm00368a023	HT-29	1
6694171	10.1021/jm00368a023	SW480	1
6694171	10.1021/jm00368a023	WiDr	1

Data from ChEMBL 36 via Core Engine