Compound Detail

CHEMBL596680

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Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL596680
Phase	Preclinical
Structure Type	MOL
InChI Key	GYNNMKDPYDNNQS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.2

MW (Da)

4.15

ALogP

HBA

HBD

91.0

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2363	IC50	4.84	4.84	14400.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	4.59	4.59	25500.0	1
Dihydrofolate reductase CHEMBL5457	IC50	4.25	4.25	56200.0	1
Dihydrofolate reductase CHEMBL1926	IC50	4.22	4.22	60000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	14400.0	nM	4.84	Inhibition of rat liver DHFR at 37 degC by spectrophotometry	20056546
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	25500.0	nM	4.59	Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry	20056546
Dihydrofolate reductase	IC50	=	56200.0	nM	4.25	Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry	20056546
Dihydrofolate reductase	IC50	=	60000.0	nM	4.22	Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry	20056546

PubMed	DOI	Target Context	# Activities
20056546	10.1016/j.bmc.2009.11.029	Dihydrofolate reductase	5
20056546	10.1016/j.bmc.2009.11.029	Unchecked	4
20056546	10.1016/j.bmc.2009.11.029	Thymidylate synthase	1
20056546	10.1016/j.bmc.2009.11.029	Bifunctional dihydrofolate reductase-thymidylate synthase	1

Data from ChEMBL 36 via Core Engine