Compound Detail

CHEMBL119188

Enter ChEMBL ID:

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

CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL119188
Phase	Preclinical
Structure Type	MOL
InChI Key	QGCOTQUIEYWUEI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.5

MW (Da)

3.48

ALogP

HBA

HBD

105.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939	Ki	9.22	7.3575	0.6	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	0.6	nM	9.22	Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)	14711307
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	47.7	nM	7.32	Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DH...	14711307
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	166.4	nM	6.78	Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I1...	14711307
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	770.1	nM	6.11	Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R ...	14711307

PubMed	DOI	Target Context	# Activities
14711307	10.1021/jm0303352	Bifunctional dihydrofolate reductase-thymidylate synthase	8

Data from ChEMBL 36 via Core Engine