Compound Detail
CHEMBL4209752
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CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5(CN6CCOCC6)CC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL4209752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFVOEFYJIKCNMF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
864.5
MW (Da)
6.81
ALogP
10
HBA
2
HBD
128.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 7.39 | 7.39 | 40.7 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 7.26 | 7.26 | 55.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 40.7 | nM | 7.39 | Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence ... | 29229225 |
| Bcl-2-like protein 1 | IC50 | = | 55.3 | nM | 7.26 | Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence... | 29229225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29229225 | 10.1016/j.bmc.2017.12.001 | Apoptosis regulator Bcl-2 | 1 |
| 29229225 | 10.1016/j.bmc.2017.12.001 | Bcl-2-like protein 1 | 1 |
| 29229225 | 10.1016/j.bmc.2017.12.001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine