Compound Detail
CHEMBL4165406
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Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1cc2cc(C(C)C)c(O)c(O)c2c(C=O)c1O
Basic Information
| ChEMBL ID | CHEMBL4165406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCXHDKMLQFEYLA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
6.07
ALogP
8
HBA
6
HBD
155.5
PSA (Ų)
0.14
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 6.32 | 6.32 | 480.0 | 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 | = | 180.0 | nM | 6.75 | Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay | 29407973 |
| Apoptosis regulator Bcl-2 | Ki | = | 320.0 | nM | 6.5 | Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay | 29407973 |
| Bcl-2-like protein 1 | Ki | = | 480.0 | nM | 6.32 | Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay | 29407973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407973 | 10.1016/j.ejmech.2018.01.076 | Apoptosis regulator Bcl-2 | 1 |
| 29407973 | 10.1016/j.ejmech.2018.01.076 | Bcl-2-like protein 1 | 1 |
| 29407973 | 10.1016/j.ejmech.2018.01.076 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine