Compound Detail

CHEMBL60913

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CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL60913
Phase	Preclinical
Structure Type	MOL
InChI Key	NYWXRUJDDNLNKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.4

MW (Da)

2.03

ALogP

HBA

HBD

96.3

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL4888	Ki	7.69	7.69	20.4	1
Dihydrofolate reductase CHEMBL2902	Ki	6.41	6.41	389.1	1
Dihydrofolate reductase CHEMBL2575	Ki	4.14	4.14	72443.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	20.42	nM	7.69	Inhibitory activity against Escherichia coli dihydrofolate reductase	1899453
Dihydrofolate reductase	Ki	=	389.05	nM	6.41	Inhibitory activity against Lactobacillus casei dihydrofolate reductase	2502631
Dihydrofolate reductase	Ki	=	72443.6	nM	4.14	Inhibitory activity against chicken liver dihydrofolate reductase	2502631

PubMed	DOI	Target Context	# Activities
3276891	10.1021/jm00397a017	Escherichia coli	2
2502631	10.1021/jm00128a035	Dihydrofolate reductase	2
11495588	10.1021/jm000226c	Dihydrofolate reductase	1
3701780	10.1021/jm00155a006	Dihydrofolate reductase	1
3701780	10.1021/jm00155a006	No relevant target	1
1899453	10.1021/jm00105a008	Dihydrofolate reductase	1
1507206	10.1021/jm00095a016	Dihydrofolate reductase	1
3276891	10.1021/jm00397a017	Dihydrofolate reductase	1
2502631	10.1021/jm00128a035	No relevant target	1

Data from ChEMBL 36 via Core Engine