Compound Detail
CHEMBL4289623
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COc1ccc([C@H]2[C@@H](C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4289623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UURVMPPGCBDWBL-CRICUBBOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
5.06
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.99 | 5.99 | 1021.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.78 | 5.78 | 1666.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.75 | 5.75 | 1791.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.64 | 5.64 | 2269.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1021.0 | nM | 5.99 | Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay | 29306206 |
| SK-OV-3 | IC50 | = | 1666.0 | nM | 5.78 | Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay | 29306206 |
| MDA-MB-231 | IC50 | = | 1791.0 | nM | 5.75 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 29306206 |
| HeLa | IC50 | = | 2269.0 | nM | 5.64 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 29306206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29306206 | 10.1016/j.ejmech.2017.12.004 | A2780 | 1 |
| 29306206 | 10.1016/j.ejmech.2017.12.004 | MDA-MB-231 | 1 |
| 29306206 | 10.1016/j.ejmech.2017.12.004 | SK-OV-3 | 1 |
| 29306206 | 10.1016/j.ejmech.2017.12.004 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine