Compound Detail
CHEMBL5594813
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C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL5594813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKQMMZUXYRXFOH-QBLSGNHRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
6.73
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 4600.0 | nM | 5.34 | Antiproliferative activity against human KB cells assessed as reduction in cell ... | 38970504 |
| A549 | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38970504 |
| Unchecked | IC50 | = | 6100.0 | nM | 5.21 | Antiproliferative activity against human KB-VIN cells over expressing p-gp asses... | 38970504 |
| MCF7 | IC50 | = | 6900.0 | nM | 5.16 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 38970504 |
| MDA-MB-231 | IC50 | = | 7100.0 | nM | 5.15 | 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