Compound Detail
CHEMBL4855086
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CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4855086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEBNKYNPXHWIRQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
889.0
MW (Da)
8.60
ALogP
11
HBA
2
HBD
169.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 5.77 | 5.77 | 1697.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 4.4 | nM | 8.36 | Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 1... | 34536651 |
| RS4-11 | IC50 | = | 47.0 | nM | 7.33 | Antiproliferative activity against human RS4-11 cells assessed as inhibition of ... | 34536651 |
| Bcl-2-like protein 1 | IC50 | = | 1697.0 | nM | 5.77 | Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after ... | 34536651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34536651 | 10.1016/j.bmc.2021.116350 | Apoptosis regulator Bcl-2 | 1 |
| 34536651 | 10.1016/j.bmc.2021.116350 | Bcl-2-like protein 1 | 1 |
| 34536651 | 10.1016/j.bmc.2021.116350 | RS4-11 | 1 |
Data from ChEMBL 36 via Core Engine