Compound Detail

CHEMBL477789

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CCCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL477789
Phase	Preclinical
Structure Type	MOL
InChI Key	NNGNKQIKCOBEOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.5

MW (Da)

3.84

ALogP

HBA

HBD

93.6

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1809	IC50	5.82	5.82	1500.0	1
Dihydrofolate reductase CHEMBL2363	IC50	5.61	5.61	2430.0	1
Dihydrofolate reductase CHEMBL202	IC50	5.52	5.52	3000.0	1
Dihydrofolate reductase CHEMBL1926	IC50	5.27	5.27	5320.0	1
Unchecked CHEMBL612545	IC50	4.98	4.98	10400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	1500.0	nM	5.82	Inhibition of Escherichia coli dihydrofolate reductase	18605720
Dihydrofolate reductase	IC50	=	2430.0	nM	5.61	Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofacto...	18605720
Dihydrofolate reductase	IC50	=	3000.0	nM	5.52	Inhibition of human dihydrofolate reductase	18605720
Dihydrofolate reductase	IC50	=	5320.0	nM	5.27	Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NA...	18605720
Unchecked	IC50	=	10400.0	nM	4.98	Inhibition of Mycobacterium avium DHFR using dihydrofolic acid substrate and NAD...	18605720

PubMed	DOI	Target Context	# Activities
18605720	10.1021/jm800244v	Thymidylate synthase	4
18605720	10.1021/jm800244v	Dihydrofolate reductase	4
18605720	10.1021/jm800244v	Unchecked	4
18605720	10.1021/jm800244v	Bifunctional dihydrofolate reductase-thymidylate synthase	2

Data from ChEMBL 36 via Core Engine