Compound Detail

CHEMBL282677

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CCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL282677
Phase	Preclinical
Structure Type	MOL
InChI Key	LYIAPCQBECZCGT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.3

MW (Da)

1.27

ALogP

HBA

HBD

89.2

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2575	Ki	6.47	6.47	338.8	1
Dihydrofolate reductase CHEMBL1926	Ki	5.2	5.2	6309.6	1
Dihydrofolate reductase CHEMBL2902	Ki	5.19	5.19	6456.5	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	4.42	4.42	38018.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	338.84	nM	6.47	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Dihydrofolate reductase	Ki	=	6309.57	nM	5.2	Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	6456.54	nM	5.19	Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)	6420569
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	38018.94	nM	4.42	Inhibition of dihydrofolate reductase (DHFR) from Leishmania major	3599028

PubMed	DOI	Target Context	# Activities
6699880	10.1021/jm00369a019	Dihydrofolate reductase	2
6420569	10.1021/jm00368a006	Dihydrofolate reductase	2
7699713	10.1021/jm00006a016	Dihydrofolate reductase	1
3599028	10.1021/jm00390a017	Bifunctional dihydrofolate reductase-thymidylate synthase	1
9379435	10.1021/jm970211n	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine