Compound Detail

CHEMBL289904

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL289904
Phase	Preclinical
Structure Type	MOL
InChI Key	XSIRJSGFRAEBEG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.5

MW (Da)

3.04

ALogP

HBA

HBD

133.6

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL5457	IC50	6.89	6.89	130.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	6.44	6.44	360.0	1
Dihydrofolate reductase CHEMBL2364669	IC50	5.15	5.15	7100.0	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	=	130.0	nM	6.89	Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacteri...	11754594
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	360.0	nM	6.44	Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma ...	11754594
Dihydrofolate reductase	IC50	=	7100.0	nM	5.15	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