Compound Detail

CHEMBL457906

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COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL457906
Phase	Preclinical
Structure Type	MOL
InChI Key	GWGFEUVZNZOACY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

4.09

ALogP

HBA

HBD

87.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2329	IC50	7.57	7.57	27.0	1
Unchecked CHEMBL612545	IC50	7.44	7.44	36.0	1
Dihydrofolate reductase CHEMBL202	IC50	5.56	5.56	2770.0	2
ADMET CHEMBL612558	IC50	4.12	4.12	76000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	27.0	nM	7.57	Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass...	19560363
Unchecked	IC50	=	36.0	nM	7.44	Inhibition of Cryptosporidium hominis dihydrofolate reductase expressed in Esche...	18834108
Dihydrofolate reductase	IC50	=	2770.0	nM	5.56	Inhibition of human dihydrofolate reductase by spectrophotometry	18834108
Dihydrofolate reductase	IC50	=	2770.0	nM	5.56	Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola...	19560363
ADMET	IC50	=	76000.0	nM	4.12	Cytotoxicity against human MCF10A cells after 4 hrs by alamar blue assay	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