Compound Detail
CHEMBL2331861
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc([C@H]2CN(C)[C@@]3(C(=O)c4cccc5cccc3c45)[C@@]23Cc2ccccc2C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL2331861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQRMPMSPQIWZOH-JZRGNDHQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
5.39
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | EC50 | 4.87 | 4.63 | 13430.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | EC50 | = | 13430.0 | nM | 4.87 | Antitubercular activity against Mycobacterium tuberculosis H37Rv by BacTiter-Gl ... | 23352268 |
| Mycobacterium tuberculosis | EC50 | = | 40900.0 | nM | 4.39 | 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 | 5 |
| 23352268 | 10.1016/j.bmcl.2012.12.069 | Vero | 1 |
Data from ChEMBL 36 via Core Engine