Compound Detail
CHEMBL1801975
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CN[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)OC(=O)[C@@]54CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL1801975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSFPISDAJMWREU-UACFYWDWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
343.5
MW (Da)
4.08
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against human KB cells after 72 hrs by neutral red based colorimetr... | 21443172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21443172 | 10.1021/np200165t | KB | 1 |
Data from ChEMBL 36 via Core Engine