Compound Detail
CHEMBL221750
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccnc4)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL221750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPJCNJSKWMADIG-UUWRZZSWSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
780.0
MW (Da)
6.62
ALogP
11
HBA
2
HBD
141.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.1
IC50 1 meas. best 7.09
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | EC50 | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 1.0 | nM | 9.0 | Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay | 17256834 |
| Bcl-2-like protein 1 | IC50 | = | 81.0 | nM | 7.09 | Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human ... | 17256834 |
| Bcl-2-like protein 1 | EC50 | = | 800.0 | nM | 6.1 | Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressin... | 17256834 |
| Apoptosis regulator Bcl-2 | EC50 | = | 820.0 | nM | 6.09 | 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