Compound Detail

CHEMBL39674

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Nc1nc(N)c2c(Cl)c(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL39674
Phase	Preclinical
Structure Type	MOL
InChI Key	WGIKIIDKTQBKLQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.9

MW (Da)

2.11

ALogP

HBA

HBD

193.6

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW480 CHEMBL612544	IC50	7.7	7.7	20.0	1
HuTu80 CHEMBL614582	IC50	7.66	7.66	22.0	1
WiDr CHEMBL614647	IC50	7.62	7.62	24.0	1
HT-29 CHEMBL384	IC50	7.6	7.6	25.0	1
Thymidylate synthase CHEMBL3160	IC50	7.01	7.01	98.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW480	IC50	=	20.0	nM	7.7	Inhibition of cell growth against SW480 human gastrointestinal adenocarcinoma ce...	3612694
HuTu80	IC50	=	22.0	nM	7.66	Inhibition of cell growth against HuTu 80 human gastrointestinal adenocarcinoma ...	3612694
WiDr	IC50	=	24.0	nM	7.62	Inhibition of cell growth against WIDR human gastrointestinal adenocarcinoma cel...	3612694
HT-29	IC50	=	25.0	nM	7.6	Inhibition of cell growth against HT-29 human gastrointestinal adenocarcinoma ce...	3612694
Thymidylate synthase	IC50	=	98.0	nM	7.01	Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce...	3339615

PubMed	DOI	Target Context	# Activities
3339615	10.1021/jm00397a031	Thymidylate synthase	1
3339615	10.1021/jm00397a031	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

Data from ChEMBL 36 via Core Engine