Compound Detail
CHEMBL224139
OCOTILLONE Enter ChEMBL ID:
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CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1
Basic Information
| ChEMBL ID | CHEMBL224139 |
| Name | OCOTILLONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSQYWMLMQVUWSF-KATWBKOUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.7
MW (Da)
6.95
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.19 | 4.19 | 64200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 64200.0 | nM | 4.19 | Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... | 17346076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17346076 | 10.1021/np060631s | ADMET | 4 |
| 17346076 | 10.1021/np060631s | KB | 1 |
| 17346076 | 10.1021/np060631s | K562 | 1 |
| 17346076 | 10.1021/np060631s | MCF7 | 1 |
| 17346076 | 10.1021/np060631s | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine