Compound Detail
CHEMBL387142
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Cc1ccccc1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL387142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMQYDTWNUNHOFH-WJOKGBTCSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
716.9
MW (Da)
5.87
ALogP
10
HBA
2
HBD
128.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.39
Ki 2 meas. best 8.52
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 6.39 | 6.39 | 410.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | EC50 | 6.03 | 6.03 | 940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 3.0 | nM | 8.52 | Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization ass... | 17256834 |
| Apoptosis regulator Bcl-2 | Ki | = | 4.5 | nM | 8.35 | Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay | 17256834 |
| Bcl-2-like protein 1 | IC50 | = | 140.0 | nM | 6.85 | Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human ... | 17256834 |
| Bcl-2-like protein 1 | EC50 | = | 410.0 | nM | 6.39 | Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressin... | 17256834 |
| Apoptosis regulator Bcl-2 | EC50 | = | 940.0 | nM | 6.03 | Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing ... | 17256834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17256834 | 10.1021/jm061152t | Bcl-2-like protein 1 | 3 |
| 17256834 | 10.1021/jm061152t | Apoptosis regulator Bcl-2 | 2 |
Data from ChEMBL 36 via Core Engine