Compound Detail

CHEMBL598293

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COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL598293
Phase	Preclinical
Structure Type	MOL
InChI Key	NCEGDNXACJCNGX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

2.86

ALogP

HBA

HBD

109.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL5457	IC50	4.79	4.79	16300.0	1
Dihydrofolate reductase CHEMBL1926	IC50	4.44	4.44	36400.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	4.29	4.29	51700.0	1
Dihydrofolate reductase CHEMBL2363	IC50	4.18	4.18	66600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	16300.0	nM	4.79	Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry	20056546
Dihydrofolate reductase	IC50	=	36400.0	nM	4.44	Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry	20056546
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	51700.0	nM	4.29	Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry	20056546
Dihydrofolate reductase	IC50	=	66600.0	nM	4.18	Inhibition of rat liver 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	Bifunctional dihydrofolate reductase-thymidylate synthase	1
20056546	10.1016/j.bmc.2009.11.029	Thymidylate synthase	1

Data from ChEMBL 36 via Core Engine