Compound Detail

CHEMBL1818109

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Nc1ccc(-c2ccc3c(N)nc(N)nc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1818109
Phase	Preclinical
Structure Type	MOL
InChI Key	VDZFKJHFXFCADG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

251.3

MW (Da)

2.04

ALogP

HBA

HBD

103.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.8	9.8	0.2	1
Dihydrofolate reductase CHEMBL1681620	Ki	8.57	8.57	2.7	2
Dihydrofolate reductase CHEMBL202	Ki	6.15	6.15	702.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.16	nM	9.8	Inhibition of Haemophilus influenzae DHFR assessed as oxidation of NADPH using d...	21831637
Dihydrofolate reductase	Ki	=	2.7	nM	8.57	Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using di...	21831637
Dihydrofolate reductase	Ki	=	2.7	nM	8.57	Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c...	-
Dihydrofolate reductase	Ki	=	702.0	nM	6.15	Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as s...	21831637
Dihydrofolate reductase	Ki	=	702.0	nM	6.15	Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c...	-

PubMed	DOI	Target Context	# Activities
21831637	10.1016/j.bmcl.2011.07.059	Unchecked	2
21831637	10.1016/j.bmcl.2011.07.059	Dihydrofolate reductase	2
21831637	10.1016/j.bmcl.2011.07.059	Staphylococcus aureus	2
21831637	10.1016/j.bmcl.2011.07.059	Enterococcus faecalis	1
21831637	10.1016/j.bmcl.2011.07.059	Haemophilus influenzae	1
21831637	10.1016/j.bmcl.2011.07.059	Escherichia coli	1

Data from ChEMBL 36 via Core Engine