Compound Detail
CHEMBL4552402
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CCC[C@@H]1C[C@@H](O)/C=C\C(CC)[C@H]2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3CCN12
Basic Information
| ChEMBL ID | CHEMBL4552402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXMLKMXSDJDGRW-XFZJVCOWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
7.26
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.57 | 5.57 | 2720.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.46 | 5.46 | 3430.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.25 | 5.25 | 5610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 2720.0 | nM | 5.57 | Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition a... | 27077446 |
| HeLa | IC50 | = | 3430.0 | nM | 5.46 | Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 2... | 27077446 |
| K562 | IC50 | = | 5610.0 | nM | 5.25 | Cytotoxicity against human K562 cells assessed as cell growth inhibition after 2... | 27077446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27077446 | 10.1021/acs.jmedchem.6b00484 | MDA-MB-231 | 1 |
| 27077446 | 10.1021/acs.jmedchem.6b00484 | HeLa | 1 |
| 27077446 | 10.1021/acs.jmedchem.6b00484 | K562 | 1 |
| 27077446 | 10.1021/acs.jmedchem.6b00484 | PC-3 | 1 |
| 27077446 | 10.1021/acs.jmedchem.6b00484 | DU-145 | 1 |
| 27077446 | 10.1021/acs.jmedchem.6b00484 | MCF7 | 1 |
| 27077446 | 10.1021/acs.jmedchem.6b00484 | RWPE-1 | 1 |
Data from ChEMBL 36 via Core Engine