Compound Detail
CHEMBL4209621
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CN(CCO)c1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4209621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWKORLJDKSOXSD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
783.3
MW (Da)
5.97
ALogP
9
HBA
2
HBD
127.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 46.0 | nM | 7.34 | Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence ... | 29229225 |
| Bcl-2-like protein 1 | IC50 | = | 116.0 | nM | 6.94 | 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