Compound Detail
CHEMBL224481
CABRALEONE 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 | CHEMBL224481 |
| Name | CABRALEONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSQYWMLMQVUWSF-FXFLHSNUSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
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 4 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.62 | 4.915 | 2400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human WI 38 cells after 48 hrs by WST-8 assay | 15730243 |
| ADMET | IC50 | = | 62400.0 | nM | 4.21 | 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 |
| 15043407 | 10.1021/np0304417 | Col2 | 1 |
| 15043407 | 10.1021/np0304417 | HUVEC | 1 |
| 15043407 | 10.1021/np0304417 | KB | 1 |
| 15043407 | 10.1021/np0304417 | LNCaP | 1 |
| 15043407 | 10.1021/np0304417 | Lu1 | 1 |
| 15043407 | 10.1021/np0304417 | NON-PROTEIN TARGET | 1 |
| 15730243 | 10.1021/np040072u | ADMET | 1 |
| 15730243 | 10.1021/np040072u | WI-38 VA13 | 1 |
| 15730243 | 10.1021/np040072u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine