Compound Detail
CHEMBL5592542
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CC(C)=CCC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5592542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCOJIXSZGSZLMK-PYFPDXFRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
440.7
MW (Da)
7.35
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human KB cells assessed as reduction in cell ... | 38970504 |
| Unchecked | IC50 | = | 6200.0 | nM | 5.21 | Antiproliferative activity against human KB-VIN cells over expressing p-gp asses... | 38970504 |
| A549 | IC50 | = | 6500.0 | nM | 5.19 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38970504 |
| MDA-MB-231 | IC50 | = | 7400.0 | nM | 5.13 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 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