Compound Detail
CHEMBL4878113
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O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCCOc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4878113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVXSOXGWGXURMC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
9.31
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| Bcl2-associated agonist of cell death CHEMBL3817 | Ki | 5.59 | 5.59 | 2550.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 280.0 | nM | 6.55 | Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competit... | 34153472 |
| Bcl2-associated agonist of cell death | Ki | = | 2550.0 | nM | 5.59 | Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competit... | 34153472 |
| Bcl-2-like protein 1 | Ki | = | 3100.0 | nM | 5.51 | Binding affinity to Bc1-xL (unknown origin) by fluorescence polarization competi... | 34153472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34153472 | 10.1016/j.bmcl.2021.128215 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 34153472 | 10.1016/j.bmcl.2021.128215 | Bcl2-associated agonist of cell death | 1 |
| 34153472 | 10.1016/j.bmcl.2021.128215 | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine