Compound Detail

CHEMBL36323

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Cc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL36323
Phase	Preclinical
Structure Type	MOL
InChI Key	GNFFWMJNLXIQMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.5

MW (Da)

1.76

ALogP

HBA

HBD

193.6

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	8.52	8.52	3.0	1
HuTu80 CHEMBL614582	IC50	8.47	8.47	3.4	1
SW480 CHEMBL612544	IC50	8.3	8.3	5.0	1
WiDr CHEMBL614647	IC50	8.3	8.3	5.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	3.0	nM	8.52	Inhibition of cell growth against HT-29 human gastrointestinal adenocarcinoma ce...	3612694
HuTu80	IC50	=	3.4	nM	8.47	Inhibition of cell growth against HuTu 80 human gastrointestinal adenocarcinoma ...	3612694
SW480	IC50	=	5.0	nM	8.3	Inhibition of cell growth against SW480 human gastrointestinal adenocarcinoma ce...	3612694
WiDr	IC50	=	5.0	nM	8.3	Inhibition of cell growth against WIDR human gastrointestinal adenocarcinoma cel...	3612694

PubMed	DOI	Target Context	# Activities
6737433	10.1021/jm00373a016	Dihydrofolate reductase	1
3612694	10.1021/jm00391a042	HuTu80	1
3612694	10.1021/jm00391a042	HT-29	1
3612694	10.1021/jm00391a042	SW480	1
3612694	10.1021/jm00391a042	WiDr	1
110930	10.1021/jm00191a005	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine