Compound Detail
CHEMBL201947
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COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL201947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCRVHCSWPNGASC-UUWRZZSWSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
790.0
MW (Da)
6.96
ALogP
11
HBA
2
HBD
143.3
PSA (Ų)
0.04
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.92
Ki 2 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.23 | 7.23 | 58.8 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 6.67 | 6.67 | 215.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 5.92 | 5.57 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 58.8 | nM | 7.23 | Binding affinity to Bcl2 by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | Ki | = | 215.0 | nM | 6.67 | Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | EC50 | = | 1200.0 | nM | 5.92 | Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of g... | 16451081 |
| Bcl-2-like protein 1 | EC50 | = | 6000.0 | nM | 5.22 | Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3... | 16451081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451081 | 10.1021/jm050754u | Bcl-2-like protein 1 | 4 |
| 16451081 | 10.1021/jm050754u | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine