Compound Detail
CHEMBL4563912
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C#CC(=O)OC[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC5=C(Cl)C(=O)c6ccccc6C5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4563912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHPCKMNRWJXWMZ-PDKLTOCQSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
685.4
MW (Da)
9.74
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C32 CHEMBL1075401 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.17 | 5.17 | 6770.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.44 | 4.44 | 36610.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.02 | 4.02 | 96070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C32 | IC50 | = | 1040.0 | nM | 5.98 | Antiproliferative activity against human C32 cells assessed as reduction in cell... | 31158746 |
| A549 | IC50 | = | 1280.0 | nM | 5.89 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31158746 |
| MDA-MB-231 | IC50 | = | 6770.0 | nM | 5.17 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 31158746 |
| MCF7 | IC50 | = | 36610.0 | nM | 4.44 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31158746 |
| T47D | IC50 | = | 96070.0 | nM | 4.02 | Antiproliferative activity against human T47D cells assessed as reduction in cel... | 31158746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31158746 | 10.1016/j.ejmech.2019.05.063 | SNB-19 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | COLO-829 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | C32 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | MCF7 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | T47D | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | MDA-MB-231 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | A549 | 1 |
Data from ChEMBL 36 via Core Engine