Compound Detail

CHEMBL13796

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COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL13796
Phase	Preclinical
Structure Type	MOL
InChI Key	WDGZYEUAOOPNRV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

2.36

ALogP

HBA

HBD

131.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.07

IC50 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1809	Ki	9.07	9.07	0.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	0.86	nM	9.07	Binding affinity for Escherichia coli Dihydrofolate reductase	6754932
Dihydrofolate reductase	Ki	=	0.86	nM	9.07	Binding affinity against Dihydrofolate reductase Inhibitor of Escherichia coli	3973902

PubMed	DOI	Target Context	# Activities
20485427	10.1038/nature09107	Plasmodium falciparum	4
3973902	10.1021/jm00381a008	Dihydrofolate reductase	2
6754932	10.1021/jm00352a002	Dihydrofolate reductase	1
3973902	10.1021/jm00381a008	Staphylococcus aureus	1
3973902	10.1021/jm00381a008	Escherichia coli	1
3973902	10.1021/jm00381a008	Salmonella	1
3973902	10.1021/jm00381a008	Proteus vulgaris	1
20485427	10.1038/nature09107	Unchecked	1
20485427	10.1038/nature09107	HepG2	1
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL3433997	Glucose transporter	1

Data from ChEMBL 36 via Core Engine