Compound Detail
CHEMBL2325770
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C(F)(F)F)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL2325770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWYKNCZOODZGDE-PGUFJCEWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
962.5
MW (Da)
10.29
ALogP
11
HBA
3
HBD
153.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.3 | 6.3 | 496.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 1.1 | nM | 8.96 | Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarizati... | 23448298 |
| Bcl-2-like protein 1 | IC50 | = | 6.0 | nM | 8.22 | Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polariza... | 23448298 |
| NON-PROTEIN TARGET | IC50 | = | 496.0 | nM | 6.3 | Cytotoxicity against human NCI-H146 cells assessed as growth inhibition after 4 ... | 23448298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23448298 | 10.1021/jm4001105 | NON-PROTEIN TARGET | 1 |
| 23448298 | 10.1021/jm4001105 | Bcl-2-like protein 1 | 1 |
| 23448298 | 10.1021/jm4001105 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine