Compound Detail
CHEMBL502663
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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL502663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOQSZICWRNPAMF-IUGYEWCASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
604.9
MW (Da)
8.67
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL-2 CHEMBL614917 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Hepatic sodium/bile acid cotransporter CHEMBL5287 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL-2 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human SK-MEL-2 cells assessed as inhibition of cell growth ... | 28358502 |
| Hepatic sodium/bile acid cotransporter | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of HBV subgenotype D3 [3H]-myr-preS1 (2 to 48 residues) peptide bindi... | 36111355 |
| SK-OV-3 | IC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against human SKOV3 cells assessed as inhibition of cell growth by ... | 28358502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16038541 | 10.1021/np058016w | HeLa | 1 |
| 36111355 | 10.1021/acs.jmedchem.2c01097 | Unchecked | 1 |
| 16038541 | 10.1021/np058016w | Bacillus pumilus | 1 |
| 16038541 | 10.1021/np058016w | Bacillus cereus | 1 |
| 16038541 | 10.1021/np058016w | Bacillus subtilis | 1 |
| 16038541 | 10.1021/np058016w | Enterococcus faecalis | 1 |
| 16038541 | 10.1021/np058016w | Staphylococcus saprophyticus | 1 |
| 16038541 | 10.1021/np058016w | Staphylococcus epidermidis | 1 |
| 16038541 | 10.1021/np058016w | Staphylococcus aureus | 1 |
| 16038541 | 10.1021/np058016w | Vero | 1 |
| 16038541 | 10.1021/np058016w | HEp-2 | 1 |
| 15043435 | 10.1021/np030379d | KB | 1 |
| 16038541 | 10.1021/np058016w | Candida albicans | 1 |
| 16038541 | 10.1021/np058016w | Pseudomonas aeruginosa | 1 |
| 16038541 | 10.1021/np058016w | Salmonella | 1 |
| 16038541 | 10.1021/np058016w | Proteus mirabilis | 1 |
| 16038541 | 10.1021/np058016w | Escherichia coli | 1 |
| 16038541 | 10.1021/np058016w | Mycolicibacterium smegmatis | 1 |
| 16038541 | 10.1021/np058016w | Priestia megaterium | 1 |
| 15043435 | 10.1021/np030379d | KB/VJ300 | 1 |
Data from ChEMBL 36 via Core Engine