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Compound Detail

CHEMBL1818129

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CCOc1ccc(C(=O)N(CC)CC)cc1-c1cc2nc(N)nc(N)c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1818129
Phase Preclinical
Structure Type MOL
InChI Key FGWXTZGZPLKOKM-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.65
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N5O2
MW 393.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.04

Activity Summary

Ki 6 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.89 10.89 0.0 1
Dihydrofolate reductase
CHEMBL1681620
 Ki 10.6 9.8067 0.0 3
Dihydrofolate reductase
CHEMBL202
 Ki 7.47 7.47 34.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.013 nM 10.89 Inhibition of Haemophilus influenzae DHFR assessed as oxidation of NADPH using d... 21831637
Dihydrofolate reductase Ki = 0.025 nM 10.6 Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using di... 21831637
Dihydrofolate reductase Ki = 0.025 nM 10.6 Inhibition Assay: Antibacterial activity as measured by the minimal inhibitory c... -
Dihydrofolate reductase Ki = 6.0 nM 8.22 Inhibition of TMP-resistant Staphylococcus aureus DHFR F99Y mutant assessed as o... 21831637
Dihydrofolate reductase Ki = 34.0 nM 7.47 Inhibition of human DHFR assessed as oxidation of NADPH using dihydrofolate as s... 21831637
Dihydrofolate reductase Ki = 34.0 nM 7.47 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 Dihydrofolate reductase 3
21831637 10.1016/j.bmcl.2011.07.059 Staphylococcus aureus 3
21831637 10.1016/j.bmcl.2011.07.059 Unchecked 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