Compound Detail
CHEMBL4761734
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Oc1cccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c1
Basic Information
| ChEMBL ID | CHEMBL4761734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OECPOECKOVQIQG-SZJGTTMVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
722.5
MW (Da)
10.79
ALogP
2
HBA
4
HBD
80.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4T1 CHEMBL612589 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4T1 | IC50 | = | 570.0 | nM | 6.24 | Phototoxicity against mouse 4T1 cells assessed as reduction in cell viability pr... | 32916313 |
| HUVEC | IC50 | = | 890.0 | nM | 6.05 | Phototoxicity against HUVEC assessed as reduction in cell viability preincubated... | 32916313 |
| MDA-MB-231 | IC50 | = | 1640.0 | nM | 5.79 | Phototoxicity against human MDA-MB-231 cells assessed as reduction in cell viabi... | 32916313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32916313 | 10.1016/j.ejmech.2020.112794 | No relevant target | 7 |
| 32916313 | 10.1016/j.ejmech.2020.112794 | Unchecked | 4 |
| 32916313 | 10.1016/j.ejmech.2020.112794 | MDA-MB-231 | 2 |
| 32916313 | 10.1016/j.ejmech.2020.112794 | 4T1 | 2 |
| 32916313 | 10.1016/j.ejmech.2020.112794 | HUVEC | 2 |
Data from ChEMBL 36 via Core Engine