Compound Detail
CHEMBL1078355
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CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL1078355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADWFEADZGIHPDE-VYGQJASISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
5.54
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.65 | 4.65 | 22200.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.63 | 4.63 | 23300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 6300.0 | nM | 5.2 | Antimicrobial activity against methicillin resistant Staphylococcus aureus ATCC ... | 19658408 |
| BT-549 | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against human BT549 cells after 48 hrs by Neutral red assay | 19658408 |
| Vero | IC50 | = | 22200.0 | nM | 4.65 | Cytotoxicity against african green monkey Vero cells after 48 hrs by Neutral red... | 19658408 |
| SK-OV-3 | IC50 | = | 23300.0 | nM | 4.63 | Cytotoxicity against human SKOV3 cells after 48 hrs by Neutral red assay | 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