Compound Detail
CHEMBL3339155
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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 | CHEMBL3339155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEQLBOWLDTXBBB-VKEJBPGJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
7.40
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-xL/BAK CHEMBL3137283 | Ki | 5.12 | 5.12 | 7500.0 | 2 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | Ki | 4.8 | 4.8 | 15900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-xL/BAK | Ki | = | 7500.0 | nM | 5.12 | Inhibition of Bcl-xL/Bak (unknown origin) interaction | 25266781 |
| Bcl-xL/BAK | Ki | = | 7500.0 | nM | 5.12 | 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 | = | 15900.0 | nM | 4.8 | Inhibition of Mcl1/Bid (unknown origin) interaction | 25266781 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | Ki | = | 15900.0 | nM | 4.8 | Binding affinity to Mcl-1/Bid (unknown origin) assessed as inhibition constant b... | 33333396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25266781 | 10.1016/j.bmcl.2014.09.004 | NON-PROTEIN TARGET | 3 |
| 25266781 | 10.1016/j.bmcl.2014.09.004 | Bcl-xL/BAK | 1 |
| 25266781 | 10.1016/j.bmcl.2014.09.004 | Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | 1 |
| 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