Compound Detail
CHEMBL5629928
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CC(C)(C)c1ccc(C(c2cccc(-n3cc(-c4cccc(N)c4)nn3)c2)P(=O)(O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL5629928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHJJSXVDLLOGRL-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
5.08
ALogP
5
HBA
3
HBD
114.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 7.162 | 1.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant VIM-5 (unknown origin) expressed in Escherichia coli (... | 37209449 |
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant his tagged VIM-2 (unknown origin) expressed in Escheri... | 37209449 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant NDM1 (unknown origin) expressed in Escherichia coli (D... | 37209449 |
| Unchecked | IC50 | = | 710.0 | nM | 6.15 | Inhibition of recombinant VIM-1 (unknown origin) expressed in Escherichia coli (... | 37209449 |
| Unchecked | IC50 | = | 1370.0 | nM | 5.86 | Inhibition of recombinant his tagged IMP1 (unknown origin) expressed in Escheric... | 37209449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37209449 | 10.1016/j.ejmech.2023.115473 | Escherichia coli | 6 |
| 37209449 | 10.1016/j.ejmech.2023.115473 | Unchecked | 5 |
| 37209449 | 10.1016/j.ejmech.2023.115473 | Enterobacterales | 2 |
| 37209449 | 10.1016/j.ejmech.2023.115473 | Klebsiella pneumoniae | 2 |
Data from ChEMBL 36 via Core Engine