Compound Detail
CHEMBL218408
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4cccc(Cl)c4)CC3)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL218408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIZHZCXDMHQFLC-PGUFJCEWSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
813.5
MW (Da)
7.88
ALogP
10
HBA
2
HBD
128.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.48
IC50 1 meas. best 6.85
Ki 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.77 | 7.77 | 16.9 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | EC50 | 7.48 | 6.72 | 33.0 | 2 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| FL5.12 CHEMBL4296414 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 16.9 | nM | 7.77 | Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay | 17256834 |
| Apoptosis regulator Bcl-2 | EC50 | = | 33.0 | nM | 7.48 | Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing ... | 17256834 |
| Bcl-2-like protein 1 | IC50 | = | 140.0 | nM | 6.85 | Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human ... | 17256834 |
| Bcl-2-like protein 1 | EC50 | = | 180.0 | nM | 6.75 | Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressin... | 17256834 |
| Apoptosis regulator Bcl-2 | EC50 | = | 1100.0 | nM | 5.96 | Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing ... | 17256834 |
| FL5.12 | EC50 | = | 2800.0 | nM | 5.55 | 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 |
| 17256834 | 10.1021/jm061152t | Apoptosis regulator Bcl-2 | 3 |
| 17256834 | 10.1021/jm061152t | FL5.12 | 1 |
Data from ChEMBL 36 via Core Engine