Compound Detail
CHEMBL4444026
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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)c6ccc(C)nc6C5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4444026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSTJSQXTHNIZCE-OOIOJPFUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
700.4
MW (Da)
9.44
ALogP
6
HBA
0
HBD
82.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SNB-19 CHEMBL614164 | IC50 | 4.96 | 4.96 | 10850.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.75 | 4.75 | 17980.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.74 | 4.74 | 18410.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.43 | 4.43 | 36850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SNB-19 | IC50 | = | 10850.0 | nM | 4.96 | Antiproliferative activity against human SNB19 cells assessed as reduction in ce... | 31158746 |
| MCF7 | IC50 | = | 17980.0 | nM | 4.75 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31158746 |
| A549 | IC50 | = | 18410.0 | nM | 4.74 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31158746 |
| MDA-MB-231 | IC50 | = | 36850.0 | nM | 4.43 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 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