Compound Detail
CHEMBL4864735
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Cc1cccc(-c2cn(CCCOc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
Basic Information
| ChEMBL ID | CHEMBL4864735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLRBFMUNJPPZBK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
8.60
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl2-associated agonist of cell death CHEMBL3817 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.88 | 5.88 | 1330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl2-associated agonist of cell death | Ki | = | 560.0 | nM | 6.25 | Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competit... | 34153472 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 1330.0 | nM | 5.88 | Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competit... | 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