Compound Detail
CHEMBL4786703
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COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@H](OC)[C@]41C[C@@](C)(O)[C@H]2[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL4786703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZSUJBKWSNVUAD-KTBGKDHWSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.5
MW (Da)
2.96
ALogP
10
HBA
4
HBD
152.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL-28 CHEMBL614919 | EC50 | 6.76 | 6.49 | 172.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL-28 | EC50 | = | 172.0 | nM | 6.76 | Phototoxicity against human SK-MEL-28 cells assessed as reduction in cell viabil... | 32786877 |
| SK-MEL-28 | EC50 | = | 603.0 | nM | 6.22 | Phototoxicity against human SK-MEL-28 cells assessed as reduction in cell viabil... | 32786877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32786877 | 10.1021/acs.jnatprod.0c00492 | SK-MEL-28 | 5 |
Data from ChEMBL 36 via Core Engine