Compound Detail
CHEMBL1221879
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COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL1221879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUIJNHUBAXPXFS-XDFJSJKPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.5
MW (Da)
7.13
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Putative uncharacterized protein atpE CHEMBL1641346 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Putative uncharacterized protein atpE | IC50 | = | 750.0 | nM | 6.12 | Inhibition of Mycobacterium smegmatis ATCC 607 ATP synthase subunit c-mediated A... | 17496888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17496888 | 10.1038/nchembio884 | Mycobacterium tuberculosis | 4 |
| 17496888 | 10.1038/nchembio884 | Mycolicibacterium smegmatis | 2 |
| 17496888 | 10.1038/nchembio884 | Putative uncharacterized protein atpE | 1 |
Data from ChEMBL 36 via Core Engine