Compound Detail
CHEMBL221854
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL221854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHIJFHPHVXEEAI-GDLZYMKVSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
770.9
MW (Da)
6.58
ALogP
10
HBA
2
HBD
128.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.46
EC50 2 meas. best 6.89
IC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 8.46 | 7.7067 | 3.5 | 3 |
| Bcl-2-like protein 2 CHEMBL4677 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 3.5 | nM | 8.46 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bc... | 21807512 |
| Bcl-2-like protein 1 | Ki | = | 11.0 | nM | 7.96 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... | 21807512 |
| Bcl-2-like protein 2 | Ki | = | 49.0 | nM | 7.31 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bc... | 21807512 |
| Bcl-2-like protein 1 | IC50 | = | 85.0 | nM | 7.07 | Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human ... | 17256834 |
| Apoptosis regulator Bcl-2 | EC50 | = | 130.0 | nM | 6.89 | Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing ... | 17256834 |
| Bcl-2-like protein 1 | Ki | = | 200.0 | nM | 6.7 | Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like p... | 21807512 |
| Bcl-2-like protein 1 | EC50 | = | 390.0 | nM | 6.41 | Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressin... | 17256834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17256834 | 10.1021/jm061152t | Bcl-2-like protein 1 | 3 |
| 21807512 | 10.1016/j.bmcl.2011.06.134 | Bcl-2-like protein 1 | 3 |
| 17256834 | 10.1021/jm061152t | Apoptosis regulator Bcl-2 | 2 |
| 21807512 | 10.1016/j.bmcl.2011.06.134 | Bcl-2-like protein 2 | 1 |
| 21807512 | 10.1016/j.bmcl.2011.06.134 | Induced myeloid leukemia cell differentiation protein Mcl-1 homolog | 1 |
Data from ChEMBL 36 via Core Engine