Compound Detail
CHEMBL385104
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL385104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCOASPBHOFKONX-GDLZYMKVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
716.9
MW (Da)
5.20
ALogP
10
HBA
2
HBD
145.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.84
Ki 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.21 | 7.21 | 61.9 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 4.84 | 4.84 | 14600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 61.9 | nM | 7.21 | Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay | 17256834 |
| Bcl-2-like protein 1 | EC50 | = | 14600.0 | nM | 4.84 | 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 | 2 |
| 17256834 | 10.1021/jm061152t | Apoptosis regulator Bcl-2 | 2 |
Data from ChEMBL 36 via Core Engine