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Compound Detail

CHEMBL1818119

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CC(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818119
Phase Preclinical
Structure Type MOL
InChI Key BGVUMMFSZABYHW-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
2.66
ALogP
5
HBA
2
HBD
94.9
PSA (Ų)
0.70
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 C16H14N4O
MW 278.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.74

Activity Summary

Ki 5 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.51 9.51 0.3 1
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.36 8.36 4.4 2
Dihydrofolate reductase
CHEMBL202
 Ki 6.49 6.49 323.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.31 nM 9.51 Inhibition of Haemophilus influenzae DHFR assessed as oxidation of NADPH using d... 21831637
Dihydrofolate reductase Ki = 4.4 nM 8.36 Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using di... 21831637
Dihydrofolate reductase Ki = 4.4 nM 8.36 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -
Dihydrofolate reductase Ki = 323.0 nM 6.49 Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as s... 21831637
Dihydrofolate reductase Ki = 323.0 nM 6.49 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