Compound Detail

CHEMBL476945

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CC(C)c1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL476945
Phase	Preclinical
Structure Type	MOL
InChI Key	MKRNFARKVGJOOC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.5

MW (Da)

4.55

ALogP

HBA

HBD

93.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	6.92	6.92	120.0	1
Dihydrofolate reductase CHEMBL1809	IC50	6.82	6.82	150.0	1
Unchecked CHEMBL612545	IC50	6.62	6.62	240.0	1
Dihydrofolate reductase CHEMBL1926	IC50	6.17	6.17	680.0	1
Dihydrofolate reductase CHEMBL2363	IC50	6.04	6.04	910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	120.0	nM	6.92	Inhibition of Toxoplasma gondii dihydrofolate reductase	18605720
Dihydrofolate reductase	IC50	=	150.0	nM	6.82	Inhibition of Escherichia coli dihydrofolate reductase	18605720
Unchecked	IC50	=	240.0	nM	6.62	Inhibition of Mycobacterium avium DHFR using dihydrofolic acid substrate and NAD...	18605720
Dihydrofolate reductase	IC50	=	680.0	nM	6.17	Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NA...	18605720
Dihydrofolate reductase	IC50	=	910.0	nM	6.04	Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofacto...	18605720

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

Data from ChEMBL 36 via Core Engine