Compound Detail

CHEMBL458817

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COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL458817
Phase	Preclinical
Structure Type	MOL
InChI Key	NUZPENCTXJLJCY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.5

MW (Da)

4.40

ALogP

HBA

HBD

87.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.13	8.13	7.4	1
Dihydrofolate reductase CHEMBL2329	IC50	7.5	7.5	32.0	1
Dihydrofolate reductase CHEMBL202	IC50	5.47	5.47	3370.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	7.4	nM	8.13	Inhibition of Cryptosporidium hominis dihydrofolate reductase expressed in Esche...	18834108
Dihydrofolate reductase	IC50	=	32.0	nM	7.5	Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass...	19560363
Dihydrofolate reductase	IC50	=	3370.0	nM	5.47	Inhibition of human dihydrofolate reductase by spectrophotometry	18834108
Dihydrofolate reductase	IC50	=	3370.0	nM	5.47	Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola...	19560363

PubMed	DOI	Target Context	# Activities
18834108	10.1021/jm8009124	Unchecked	2
19560363	10.1016/j.bmc.2009.06.021	Dihydrofolate reductase	2
18834108	10.1021/jm8009124	Dihydrofolate reductase	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