Compound Detail

CHEMBL306826

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Nc1nc(O)c2cc(NC(C=O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL306826
Phase	Preclinical
Structure Type	MOL
InChI Key	FTAIMNWFIAZFLA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.4

MW (Da)

1.32

ALogP

HBA

HBD

204.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	4.42	4.42	38000.0	1
WiDr CHEMBL614647	IC50	4.39	4.39	41000.0	1
Unchecked CHEMBL612545	IC50	4.34	4.34	46000.0	1
SW480 CHEMBL612544	IC50	4.08	4.08	84000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	38000.0	nM	4.42	In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells...	6694171
WiDr	IC50	=	41000.0	nM	4.39	In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells...	6694171
Unchecked	IC50	=	46000.0	nM	4.34	In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells...	6694171
SW480	IC50	=	84000.0	nM	4.08	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