Compound Detail
CHEMBL5207317
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CC(C)=CCC[C@@H](C)[C@@H]1C=C[C@]2(C(=O)O)[C@@H](CC(C)=C[C@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL5207317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTBMTWUPWVANPM-GLWZSBPUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.7
MW (Da)
7.44
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-xL/BAK CHEMBL3137283 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-xL/BAK | Ki | = | 2300.0 | nM | 5.64 | Binding affinity to Bcl-xL/Bak (unknown origin) assessed as inhibition constant ... | 33333396 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | Ki | = | 4200.0 | nM | 5.38 | Binding affinity to Mcl-1/Bid (unknown origin) assessed as inhibition constant b... | 33333396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33333396 | 10.1016/j.ejmech.2020.113038 | Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-xL/BAK | 1 |
Data from ChEMBL 36 via Core Engine