Compound Detail

CHEMBL92234

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C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1ccc2ccnc(O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL92234
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFHXKQTVJQOCPS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.5

MW (Da)

2.62

ALogP

HBA

HBD

140.1

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	IC50	6.13	6.13	740.0	1
MOLT-4 CHEMBL614177	IC50	5.35	5.35	4500.0	1
Manca CHEMBL614320	IC50	5.05	5.05	9000.0	1
MCF7 CHEMBL387	IC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	IC50	=	740.0	nM	6.13	Compound was evaluated for the inhibition of human Thymidylate Synthase	1895294
MOLT-4	IC50	=	4500.0	nM	5.35	Compound was evaluated for inhibition of MTX influx into MOLT-4 cells	1895294
Manca	IC50	=	9000.0	nM	5.05	Compound was evaluated for inhibition of tumor cell growth in Manca human lympho...	1895294
MCF7	IC50	=	22000.0	nM	4.66	Compound was evaluated for inhibition of tumor cell growth in MCF-7 cell line	1895294

PubMed	DOI	Target Context	# Activities
1895294	10.1021/jm00113a011	Folylpolyglutamate synthase, mitochondrial	2
1895294	10.1021/jm00113a011	Thymidylate synthase	1
1895294	10.1021/jm00113a011	SW480	1
1895294	10.1021/jm00113a011	MCF7	1
1895294	10.1021/jm00113a011	Manca	1
1895294	10.1021/jm00113a011	MOLT-4	1
1895294	10.1021/jm00113a011	Unchecked	1

Data from ChEMBL 36 via Core Engine