Compound Detail

CHEMBL1818121

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CCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1818121
Phase	Preclinical
Structure Type	MOL
InChI Key	BDVALXKNVWZHIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.4

MW (Da)

2.98

ALogP

HBA

HBD

104.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.66	9.66	0.2	1
Dihydrofolate reductase CHEMBL1681620	Ki	9.62	9.62	0.2	1
Dihydrofolate reductase CHEMBL202	Ki	7.92	7.92	12.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.22	nM	9.66	Inhibition of Haemophilus influenzae DHFR assessed as oxidation of NADPH using d...	21831637
Dihydrofolate reductase	Ki	=	0.24	nM	9.62	Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using di...	21831637
Dihydrofolate reductase	Ki	=	12.0	nM	7.92	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