Compound Detail
CHEMBL2068960
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C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
Basic Information
| ChEMBL ID | CHEMBL2068960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVKPTWJPKVSGJB-XHCIOXAKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
2.54
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL CHEMBL614914 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL | IC50 | = | 96.0 | nM | 7.02 | Cytotoxicity against human SK-MEL cells assessed as reduction in cell viability ... | 33882233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459012 | 10.1021/jm0202066 | Unchecked | 2 |
| 33882233 | 10.1021/acs.jnatprod.0c00840 | SK-MEL | 2 |
| 33882233 | 10.1021/acs.jnatprod.0c00840 | Danio rerio | 2 |
| 33882233 | 10.1021/acs.jnatprod.0c00840 | Vascular endothelial growth factor receptor 2 | 1 |
| 33882233 | 10.1021/acs.jnatprod.0c00840 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine