Compound Detail
CHEMBL2331860
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CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
Basic Information
| ChEMBL ID | CHEMBL2331860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGWFPPLKTYXBSW-CPESWEKQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
5.29
ALogP
5
HBA
0
HBD
80.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | EC50 | 5.0 | 4.555 | 10060.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | EC50 | = | 10060.0 | nM | 5.0 | Antitubercular activity against Mycobacterium tuberculosis H37Rv by BacTiter-Gl ... | 23352268 |
| Mycobacterium tuberculosis | EC50 | = | 77500.0 | nM | 4.11 | Antitubercular activity against Mycobacterium tuberculosis H37Rv by microdilutio... | 23352268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23352268 | 10.1016/j.bmcl.2012.12.069 | Mycobacterium tuberculosis | 4 |
| 23352268 | 10.1016/j.bmcl.2012.12.069 | Vero | 1 |
Data from ChEMBL 36 via Core Engine