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Compound Detail

CHEMBL1818120

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CC(=O)c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818120
Phase Preclinical
Structure Type MOL
InChI Key OCMSAMCSELNFPL-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
2.97
ALogP
5
HBA
2
HBD
94.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O
MW 292.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.59

Activity Summary

Ki 5 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 9.32 9.32 0.5 2
Dihydrofolate reductase
CHEMBL202
 Ki 7.58 7.58 26.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.48 nM 9.32 Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using di... 21831637
Dihydrofolate reductase Ki = 0.48 nM 9.32 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -
Dihydrofolate reductase Ki = 26.3 nM 7.58 Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as s... 21831637
Dihydrofolate reductase Ki = 26.3 nM 7.58 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -

Literature References

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