Compound Detail
CHEMBL4471913
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O[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)N2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4471913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFCRSMFFWAHJBO-RYSBZKOCSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
8.31
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.49 | 5.49 | 3240.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.48 | 5.48 | 3280.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.47 | 5.47 | 3420.0 | 1 |
| RWPE-1 CHEMBL4296492 | IC50 | 5.36 | 5.36 | 4420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 2... | 27077446 |
| PC-3 | IC50 | = | 1160.0 | nM | 5.94 | Cytotoxicity against human PC3 cells assessed as cell growth inhibition after 24... | 27077446 |
| DU-145 | IC50 | = | 1360.0 | nM | 5.87 | Cytotoxicity against human DU145 cells assessed as cell growth inhibition after ... | 27077446 |
| K562 | IC50 | = | 3240.0 | nM | 5.49 | Cytotoxicity against human K562 cells assessed as cell growth inhibition after 2... | 27077446 |
| MDA-MB-231 | IC50 | = | 3280.0 | nM | 5.48 | Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition a... | 27077446 |
| HeLa | IC50 | = | 3420.0 | nM | 5.47 | Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 2... | 27077446 |
| RWPE-1 | IC50 | = | 4420.0 | nM | 5.36 | Cytotoxicity against human RWPE1 cells assessed as cell growth inhibition after ... | 27077446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27077446 | 10.1021/acs.jmedchem.6b00484 | HeLa | 1 |
| 27077446 | 10.1021/acs.jmedchem.6b00484 | MDA-MB-231 | 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