Compound Detail

CHEMBL77065

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Nc1nc(O)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL77065
Phase	Preclinical
Structure Type	MOL
InChI Key	OYFOXROZYOPSDG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.4

MW (Da)

1.13

ALogP

HBA

HBD

196.0

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL202	IC50	6.55	6.55	280.0	1
Thymidylate synthase CHEMBL3160	IC50	4.96	4.96	11000.0	1
Unchecked CHEMBL612545	IC50	4.02	4.02	95000.0	1
HT-29 CHEMBL384	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	280.0	nM	6.55	Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W...	3339615
Thymidylate synthase	IC50	=	11000.0	nM	4.96	Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce...	3339615
Unchecked	IC50	=	95000.0	nM	4.02	In vitro inhibition of growth of the human gastrointestinal adenocarcinoma cells...	6694171
HT-29	IC50	=	100000.0	nM	4.0	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
3339615	10.1021/jm00397a031	Thymidylate synthase	1
3339615	10.1021/jm00397a031	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine