Compound Detail
CHEMBL380502
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CN(C)CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL380502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIOPGFLOQNHRPP-AREMUKBSSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
653.9
MW (Da)
6.25
ALogP
9
HBA
2
HBD
124.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.59
EC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 8.59 | 7.365 | 2.6 | 2 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.04 | 7.04 | 92.1 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 5.7 | 5.275 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 2.6 | nM | 8.59 | Binding affinity to Bcl-XL by fluorescence polarization assay | 16451081 |
| Apoptosis regulator Bcl-2 | Ki | = | 92.1 | nM | 7.04 | Binding affinity to Bcl2 by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | Ki | = | 728.0 | nM | 6.14 | Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | EC50 | = | 2000.0 | nM | 5.7 | Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of g... | 16451081 |
| Bcl-2-like protein 1 | EC50 | = | 14100.0 | nM | 4.85 | 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