Compound Detail
CHEMBL4753750
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Basic Information
| ChEMBL ID | CHEMBL4753750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROKVARIAYCFLIA-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
482.3
MW (Da)
2.15
ALogP
6
HBA
5
HBD
175.4
PSA (Ų)
0.18
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.65 | 6.65 | 223.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.65 | 6.65 | 222.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.32 | 6.32 | 478.0 | 1 |
| T47D CHEMBL614361 | IC50 | 6.18 | 6.18 | 658.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.62 | 5.62 | 2393.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.49 | 5.49 | 3230.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.12 | 5.12 | 7540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 34.0 | nM | 7.47 | Cytotoxicity against human A-375 cells assessed as cell growth inhibition | 33132173 |
| A549 | IC50 | = | 223.0 | nM | 6.65 | Cytotoxicity against human A549 cells assessed as cell growth inhibition | 33132173 |
| HCT-116 | IC50 | = | 222.0 | nM | 6.65 | Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition | 33132173 |
| DU-145 | IC50 | = | 478.0 | nM | 6.32 | Cytotoxicity against human DU-145 cells assessed as cell growth inhibition | 33132173 |
| T47D | IC50 | = | 658.0 | nM | 6.18 | Cytotoxicity against human T47D cells assessed as cell growth inhibition | 33132173 |
| HFF | IC50 | = | 2393.0 | nM | 5.62 | Cytotoxicity against human HFF cells assessed as cell growth inhibition | 33132173 |
| SK-OV-3 | IC50 | = | 3230.0 | nM | 5.49 | Cytotoxicity against human SK-OV-3 cells assessed as cell growth inhibition | 33132173 |
| PC-3 | IC50 | = | 7540.0 | nM | 5.12 | Cytotoxicity against human PC-3 cells assessed as cell growth inhibition | 33132173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33132173 | 10.1016/j.bmcl.2020.127635 | Paracentrotus lividus | 2 |
| 33132173 | 10.1016/j.bmcl.2020.127635 | Unchecked | 2 |
| 33132173 | 10.1016/j.bmcl.2020.127635 | A549 | 1 |
| 33132173 | 10.1016/j.bmcl.2020.127635 | HCT-116 | 1 |
| 33132173 | 10.1016/j.bmcl.2020.127635 | A-375 | 1 |
| 33132173 | 10.1016/j.bmcl.2020.127635 | SK-OV-3 | 1 |
| 33132173 | 10.1016/j.bmcl.2020.127635 | PC-3 | 1 |
| 33132173 | 10.1016/j.bmcl.2020.127635 | DU-145 | 1 |
| 33132173 | 10.1016/j.bmcl.2020.127635 | T47D | 1 |
| 33132173 | 10.1016/j.bmcl.2020.127635 | HFF | 1 |
Data from ChEMBL 36 via Core Engine