Compound Detail
CHEMBL383229
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CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL383229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZOBOAHCWXVNEO-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
5.54
ALogP
8
HBA
2
HBD
121.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 7.72 | 6.955 | 19.0 | 2 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 7.1 | 7.1 | 78.8 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.72 | 6.72 | 192.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 19.0 | nM | 7.72 | Binding affinity to Bcl-XL by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | IC50 | = | 78.8 | nM | 7.1 | Inhibition of FITC-labeled Bak BH3 peptide binding to His6-tagged GST-fused Bcl-... | 32539387 |
| Apoptosis regulator Bcl-2 | Ki | = | 192.0 | nM | 6.72 | Binding affinity to Bcl2 by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | Ki | = | 652.0 | nM | 6.19 | Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay | 16451081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451081 | 10.1021/jm050754u | Bcl-2-like protein 1 | 2 |
| 16451081 | 10.1021/jm050754u | Apoptosis regulator Bcl-2 | 1 |
| 32539387 | 10.1021/acs.jmedchem.0c00242 | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine