Compound Detail
CHEMBL253536
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O=C(O[C@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL253536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMJPKUVSXFVQGZ-XTTAGYEISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
716.6
MW (Da)
3.19
ALogP
16
HBA
11
HBD
284.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 5.91 | 5.91 | 1230.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 1230.27 | nM | 5.91 | Binding affinity to BCL2 | 18040043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18040043 | 10.1073/pnas.0709443104 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine