Compound Detail
CHEMBL204822
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COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL204822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQROJTWBKHLEEF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
690.8
MW (Da)
5.86
ALogP
10
HBA
2
HBD
140.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 7.98 | 6.53 | 10.4 | 3 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.4 | 6.4 | 402.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 10.4 | nM | 7.98 | Binding affinity to Bcl-XL by fluorescence polarization assay | 16451081 |
| Apoptosis regulator Bcl-2 | Ki | = | 402.0 | nM | 6.4 | Binding affinity to Bcl2 by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | Ki | = | 580.0 | nM | 6.24 | Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | Ki | = | 4300.0 | nM | 5.37 | Binding affinity to Bcl-XL in 10% human serum by fluorescence polarization assay | 16451081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451081 | 10.1021/jm050754u | Bcl-2-like protein 1 | 3 |
| 16451081 | 10.1021/jm050754u | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine