Compound Detail

CHEMBL38332

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COc1ccc(OCCCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL38332
Phase	Preclinical
Structure Type	MOL
InChI Key	GWFSIQAFBODUBN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

3.43

ALogP

HBA

HBD

133.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL5457	IC50	6.82	6.82	150.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	6.37	6.37	430.0	1
Dihydrofolate reductase CHEMBL2364669	IC50	5.32	5.32	4800.0	1
Dihydrofolate reductase CHEMBL2363	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	150.0	nM	6.82	Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacteri...	11754594
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	430.0	nM	6.37	Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma ...	11754594
Dihydrofolate reductase	IC50	=	4800.0	nM	5.32	In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.	11754594
Dihydrofolate reductase	IC50	=	12000.0	nM	4.92	Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver	11754594

PubMed	DOI	Target Context	# Activities
14998335	10.1021/jm030438k	Mycobacterium avium	8
11754594	10.1021/jm010407u	Dihydrofolate reductase	6
11754594	10.1021/jm010407u	Bifunctional dihydrofolate reductase-thymidylate synthase	1

Data from ChEMBL 36 via Core Engine