Compound Detail
CHEMBL380709
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
COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL380709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKXZASURJKOHMN-JGCGQSQUSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
762.0
MW (Da)
6.36
ALogP
11
HBA
3
HBD
166.1
PSA (Ų)
0.04
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
EC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 9.1 | 8.315 | 0.8 | 2 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | EC50 | 5.52 | 5.285 | 3050.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 0.8 | nM | 9.1 | Binding affinity to Bcl-XL by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | Ki | = | 29.6 | nM | 7.53 | Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay | 16451081 |
| Apoptosis regulator Bcl-2 | Ki | = | 70.0 | nM | 7.16 | Binding affinity to Bcl2 by fluorescence polarization assay | 16451081 |
| Bcl-2-like protein 1 | EC50 | = | 3050.0 | nM | 5.52 | Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of g... | 16451081 |
| Bcl-2-like protein 1 | EC50 | = | 9000.0 | nM | 5.05 | Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of 3... | 16451081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451081 | 10.1021/jm050754u | Bcl-2-like protein 1 | 4 |
| 16451081 | 10.1021/jm050754u | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine