Compound Detail
CHEMBL2331864
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CN1C[C@H](c2ccc(N3CCOCC3)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
Basic Information
| ChEMBL ID | CHEMBL2331864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWRKAJXZXZWJCT-FNTODRPOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
5.22
ALogP
5
HBA
0
HBD
49.9
PSA (Ų)
0.37
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | EC50 | 4.72 | 4.72 | 18850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | EC50 | = | 18850.0 | nM | 4.72 | Antitubercular activity against Mycobacterium tuberculosis H37Rv by BacTiter-Gl ... | 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