Compound Detail
CHEMBL437146
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C(=O)Nc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL437146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXKBOKPOXNALDG-GDLZYMKVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
731.9
MW (Da)
5.59
ALogP
10
HBA
3
HBD
157.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 2.5 | nM | 8.6 | Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization ass... | 17256834 |
| Apoptosis regulator Bcl-2 | Ki | = | 300.0 | nM | 6.52 | Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay | 17256834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17256834 | 10.1021/jm061152t | Apoptosis regulator Bcl-2 | 2 |
| 17256834 | 10.1021/jm061152t | Bcl-2-like protein 1 | 2 |
Data from ChEMBL 36 via Core Engine