Compound Detail
CHEMBL1079887
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CC(=O)O[C@@H]1OC=C2[C@@H](OC(C)=O)C[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL1079887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYYLJWDVZZTHJT-AARRLEOQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
5.59
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium intracellulare CHEMBL612640 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium intracellulare | IC50 | = | 5100.0 | nM | 5.29 | Antimicrobial activity against methicillin resistant Mycobacterium intracellular... | 19658408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19658408 | 10.1021/np900326a | SK-OV-3 | 1 |
| 19658408 | 10.1021/np900326a | SK-MEL | 1 |
| 19658408 | 10.1021/np900326a | BT-549 | 1 |
| 19658408 | 10.1021/np900326a | Vero | 1 |
| 19658408 | 10.1021/np900326a | Staphylococcus aureus | 1 |
| 19658408 | 10.1021/np900326a | Mycobacterium intracellulare | 1 |
Data from ChEMBL 36 via Core Engine