Compound Detail
CHEMBL225315
CABRALELACTONE Enter ChEMBL ID:
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CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL225315 |
| Name | CABRALELACTONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOLGXQBEFHYZHI-QPBHWVAKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
6.34
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.54
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 28500.0 | nM | 4.54 | Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... | 17346076 |
| KB | IC50 | = | 63500.0 | nM | 4.2 | Cytotoxicity against human KB cells after 48 hrs by MTT assay | 17346076 |
| MCF7 | IC50 | = | 97900.0 | nM | 4.01 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 17346076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17346076 | 10.1021/np060631s | ADMET | 4 |
| 17346076 | 10.1021/np060631s | K562 | 1 |
| 17346076 | 10.1021/np060631s | COLO 205 | 1 |
| 17346076 | 10.1021/np060631s | KB | 1 |
| 17346076 | 10.1021/np060631s | MCF7 | 1 |
| 24547740 | 10.1021/np400700g | HepG2 | 1 |
| 24547740 | 10.1021/np400700g | MCF7 | 1 |
| 24547740 | 10.1021/np400700g | A549 | 1 |
| 24547740 | 10.1021/np400700g | RAW264.7 | 1 |
| 30106297 | 10.1021/acs.jnatprod.8b00208 | A549 | 1 |
| 30106297 | 10.1021/acs.jnatprod.8b00208 | 786-0 | 1 |
| 30106297 | 10.1021/acs.jnatprod.8b00208 | HepG2 | 1 |
| 30106297 | 10.1021/acs.jnatprod.8b00208 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine