Compound Detail

CHEMBL485962

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CCCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485962
Phase	Preclinical
Structure Type	MOL
InChI Key	VSWSZIRWLYCVMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

2.20

ALogP

HBA

HBD

96.3

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2329	IC50	7.35	7.35	45.0	1
Dihydrofolate reductase CHEMBL202	IC50	5.93	5.93	1180.0	2
Dihydrofolate reductase CHEMBL5270	IC50	5.26	5.26	5500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	45.0	nM	7.35	Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass...	19560363
Dihydrofolate reductase	IC50	=	1180.0	nM	5.93	Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation	19007108
Dihydrofolate reductase	IC50	=	1180.0	nM	5.93	Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola...	19560363
Dihydrofolate reductase	IC50	=	5500.0	nM	5.26	Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells a...	19007108

PubMed	DOI	Target Context	# Activities
19007108	10.1021/jm800776a	Dihydrofolate reductase	2
19560363	10.1016/j.bmc.2009.06.021	Dihydrofolate reductase	2
19007108	10.1021/jm800776a	Unchecked	1
19560363	10.1016/j.bmc.2009.06.021	Unchecked	1
19560363	10.1016/j.bmc.2009.06.021	Candida albicans	1
19560363	10.1016/j.bmc.2009.06.021	ADMET	1

Data from ChEMBL 36 via Core Engine