Compound Detail
CHEMBL450954
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CCCCN(CCCC)C(=O)c1nn(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
Basic Information
| ChEMBL ID | CHEMBL450954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXYIKRKYZPDTCU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
676.3
MW (Da)
7.02
ALogP
6
HBA
1
HBD
104.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 6.6 | 6.05 | 250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by ... | 19027294 |
| Apoptosis regulator Bcl-2 | IC50 | = | 3150.0 | nM | 5.5 | Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by ... | 19027294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027294 | 10.1016/j.bmcl.2008.10.113 | Apoptosis regulator Bcl-2 | 2 |
| 19027294 | 10.1016/j.bmcl.2008.10.113 | Bcl2-associated agonist of cell death | 1 |
Data from ChEMBL 36 via Core Engine