Compound Detail
CHEMBL1078446
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CC1(C)CCC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H](C=O)C(C=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1078446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWZUECIPBRPVAL-QSFZWOONSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
384.6
MW (Da)
5.17
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.62
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL CHEMBL614914 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.49 | 4.49 | 32200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL | IC50 | = | 14300.0 | nM | 4.84 | Cytotoxicity against human SK-MEL cells after 48 hrs by Neutral red assay | 19658408 |
| BT-549 | IC50 | = | 15600.0 | nM | 4.81 | Cytotoxicity against human BT549 cells after 48 hrs by Neutral red assay | 19658408 |
| Vero | IC50 | = | 15600.0 | nM | 4.81 | Cytotoxicity against african green monkey Vero cells after 48 hrs by Neutral red... | 19658408 |
| Staphylococcus aureus | IC50 | = | 30100.0 | nM | 4.52 | Antimicrobial activity against methicillin resistant Staphylococcus aureus ATCC ... | 19658408 |
| SK-OV-3 | IC50 | = | 32200.0 | nM | 4.49 | 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