Compound Detail
CHEMBL379013
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CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL379013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITEIWMMRRYTVOC-XMMPIXPASA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
5.39
ALogP
9
HBA
2
HBD
142.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.51
EC50 2 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 8.51 | 7.13 | 3.1 | 2 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 5.67 | 5.245 | 2140.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 3.1 | nM | 8.51 | Binding affinity to Bcl-XL by fluorescence polarization assay | 16451081 |
| Apoptosis regulator Bcl-2 | Ki | = | 75.0 | nM | 7.12 | Binding affinity to Bcl2 by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | Ki | = | 1790.0 | nM | 5.75 | Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | EC50 | = | 2140.0 | nM | 5.67 | Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of g... | 16451081 |
| Bcl-2-like protein 1 | EC50 | = | 15000.0 | nM | 4.82 | 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