Compound Detail
CHEMBL376696
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CC1OC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)N(Cc2ccccc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL376696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOWVHFCSBZXUDJ-CUPMVOCTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
787.0
MW (Da)
5.98
ALogP
11
HBA
2
HBD
154.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 8.02 | 8.02 | 9.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 3.7 | nM | 8.43 | Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization ass... | 17256834 |
| Apoptosis regulator Bcl-2 | Ki | = | 9.6 | nM | 8.02 | Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay | 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