Compound Detail
CHEMBL4516304
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C[C@@]1(O)C[C@@H](c2ccccc2)N2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4516304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITFOFXMGIMHECT-ODTVBPJYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
7.03
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
| RWPE-1 CHEMBL4296492 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.26 | 5.26 | 5480.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.18 | 5.18 | 6570.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 1980.0 | nM | 5.7 | Cytotoxicity against human K562 cells assessed as cell growth inhibition after 2... | 27077446 |
| RWPE-1 | IC50 | = | 2020.0 | nM | 5.7 | Cytotoxicity against human RWPE1 cells assessed as cell growth inhibition after ... | 27077446 |
| MDA-MB-231 | IC50 | = | 5480.0 | nM | 5.26 | Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition a... | 27077446 |
| HeLa | IC50 | = | 6570.0 | nM | 5.18 | Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 2... | 27077446 |
| MCF7 | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 2... | 27077446 |
| DU-145 | IC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against human DU145 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