Compound Detail

CHEMBL521055

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COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521055
Phase	Preclinical
Structure Type	MOL
InChI Key	UVQNCTDTAXLPKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.3

MW (Da)

1.25

ALogP

HBA

HBD

96.3

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2329	IC50	5.85	5.85	1400.0	1
Dihydrofolate reductase CHEMBL5270	IC50	5.77	5.77	1700.0	1
Dihydrofolate reductase CHEMBL202	IC50	5.5	5.5	3200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	1400.0	nM	5.85	Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass...	19560363
Dihydrofolate reductase	IC50	=	1700.0	nM	5.77	Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells a...	19007108
Dihydrofolate reductase	IC50	=	3200.0	nM	5.5	Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation	19007108
Dihydrofolate reductase	IC50	=	3200.0	nM	5.5	Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola...	19560363

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
19007108	10.1021/jm800776a	Bacillus anthracis	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