Compound Detail
CHEMBL4087144
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Basic Information
| ChEMBL ID | CHEMBL4087144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFTWUNOVBCHBJR-NGJCXOISSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
307.3
MW (Da)
-3.04
ALogP
7
HBA
7
HBD
199.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.1125 | 4000.0 | 4 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of NDM-1 (unknown origin) expressed in Escherichia coli BW25113deltab... | 33862516 |
| Unchecked | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of NDM1 (unknown origin) pre-incubated for 10 mins before nitrocefin ... | 28784300 |
| Metallo-beta-lactamase type 2 | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of NDM1 (unknown origin) | 35988449 |
| Unchecked | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of NDM1 (unknown origin) using nitrocefin as substrate incubated for ... | 31663735 |
| Unchecked | IC50 | = | 10800.0 | nM | 4.97 | Inhibition of VIM2 (unknown origin) | 35988449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28784300 | 10.1016/j.bmc.2017.07.025 | Unchecked | 5 |
| 28784300 | 10.1016/j.bmc.2017.07.025 | Klebsiella pneumoniae | 1 |
| 31063379 | 10.1021/acs.jmedchem.8b01781 | Klebsiella pneumoniae | 1 |
| 31063379 | 10.1021/acs.jmedchem.8b01781 | Metallo-beta-lactamase type 2 | 1 |
| 31663735 | 10.1021/acs.jmedchem.9b01279 | Unchecked | 1 |
| 33862516 | 10.1016/j.ejmech.2021.113418 | Unchecked | 1 |
| 34391033 | 10.1016/j.ejmech.2021.113747 | Klebsiella pneumoniae | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Unchecked | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Metallo-beta-lactamase type 2 | 1 |
Data from ChEMBL 36 via Core Engine