Compound Detail
CHEMBL5590019
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CC1(C)OCC([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5590019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIBXWXOYFGZLRU-RIFBTFNRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
5.70
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.1
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7900.0 | nM | 5.1 | Antiproliferative activity against human KB-VIN cells over expressing p-gp asses... | 38970504 |
| A549 | IC50 | = | 8300.0 | nM | 5.08 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38970504 |
| KB | IC50 | = | 9500.0 | nM | 5.02 | Antiproliferative activity against human KB cells assessed as reduction in cell ... | 38970504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38970504 | 10.1021/acs.jnatprod.4c00313 | A549 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | MDA-MB-231 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | MCF7 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | KB | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine