Compound Detail

CHEMBL478404

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COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL478404
Phase	Preclinical
Structure Type	MOL
InChI Key	MZSSVCUBSWSWFB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

3.41

ALogP

HBA

HBD

102.8

PSA (Å²)

0.68

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 CHEMBL1809	IC50	6.82	6.82	150.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	6.22	6.22	600.0	1
Dihydrofolate reductase CHEMBL2363	IC50	5.72	5.72	1900.0	1
Dihydrofolate reductase CHEMBL202	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	150.0	nM	6.82	Inhibition of Escherichia coli dihydrofolate reductase	18605720
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	600.0	nM	6.22	Inhibition of Toxoplasma gondii dihydrofolate reductase	18605720
Dihydrofolate reductase	IC50	=	1900.0	nM	5.72	Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofacto...	18605720
Dihydrofolate reductase	IC50	=	30000.0	nM	4.52	Inhibition of human dihydrofolate reductase	18605720

PubMed	DOI	Target Context	# Activities
18605720	10.1021/jm800244v	Unchecked	5
18605720	10.1021/jm800244v	Thymidylate synthase	4
18605720	10.1021/jm800244v	Dihydrofolate reductase	4
18605720	10.1021/jm800244v	Bifunctional dihydrofolate reductase-thymidylate synthase	3

Data from ChEMBL 36 via Core Engine