Compound Detail

CHEMBL1818115

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COc1ccc(OC)c(-c2cc3nc(N)nc(N)c3cc2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1818115
Phase	Preclinical
Structure Type	MOL
InChI Key	COSWOOIXZCPISM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

2.79

ALogP

HBA

HBD

96.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	10.85	10.85	0.0	1
Dihydrofolate reductase CHEMBL1681620	Ki	9.18	9.18	0.7	1
Dihydrofolate reductase CHEMBL202	Ki	7.56	7.56	27.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.014	nM	10.85	Inhibition of Haemophilus influenzae DHFR assessed as oxidation of NADPH using d...	21831637
Dihydrofolate reductase	Ki	=	0.66	nM	9.18	Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using di...	21831637
Dihydrofolate reductase	Ki	=	27.5	nM	7.56	Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as s...	21831637

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