Compound Detail
CHEMBL3763471
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COc1ccc(/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL3763471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVGTXKCPFHWRCJ-VJAYGNGOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
3.88
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
| KB CHEMBL398 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 67000.0 | nM | 4.17 | Antiproliferative activity against human MDA-MB-231 cells after 3 days by SRB as... | 26865176 |
| KB | IC50 | = | 74000.0 | nM | 4.13 | Antiproliferative activity against human KB cells after 3 days by SRB assay | 26865176 |
| A549 | IC50 | = | 74000.0 | nM | 4.13 | Antiproliferative activity against human A549 cells after 3 days by SRB assay | 26865176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26865176 | 10.1016/j.bmcl.2015.09.010 | NON-PROTEIN TARGET | 1 |
| 26865176 | 10.1016/j.bmcl.2015.09.010 | KB | 1 |
| 26865176 | 10.1016/j.bmcl.2015.09.010 | MDA-MB-231 | 1 |
| 26865176 | 10.1016/j.bmcl.2015.09.010 | MCF7 | 1 |
| 26865176 | 10.1016/j.bmcl.2015.09.010 | A549 | 1 |
Data from ChEMBL 36 via Core Engine