Compound Detail
CHEMBL4064220
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COC1=C[C@]2(OC[C@H]3Oc4c(ccc5c4C=CC(C)(C)O5)C(=O)[C@H]32)C(=O)CC1=O
Basic Information
| ChEMBL ID | CHEMBL4064220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLSDMNALMSHELG-NRJQMVOHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
2.27
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L5178Y CHEMBL614720 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L5178Y | IC50 | = | 7600.0 | nM | 5.12 | Cytotoxicity against mouse L5178Y cells by MTT assay | 28075580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28075580 | 10.1021/acs.jnatprod.6b00809 | L5178Y | 1 |
Data from ChEMBL 36 via Core Engine