Compound Detail
CHEMBL436989
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N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL436989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQVKFBHLQLXESM-QHCPKHFHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
603.5
MW (Da)
5.03
ALogP
6
HBA
0
HBD
114.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 20.1 | nM | 7.7 | Inhibition of human recombinant caspase 3 | 17585855 |
| Caspase-7 | IC50 | = | 92.2 | nM | 7.04 | Inhibition of human recombinant caspase 7 | 17585855 |
| Caspase-6 | IC50 | = | 840.0 | nM | 6.08 | Inhibition of human recombinant caspase 6 | 17585855 |
| Caspase-1 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of human recombinant caspase 1 | 17585855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17585855 | 10.1021/jm070506t | Caspase-1 | 1 |
| 17585855 | 10.1021/jm070506t | Caspase-3 | 1 |
| 17585855 | 10.1021/jm070506t | Caspase-6 | 1 |
| 17585855 | 10.1021/jm070506t | Caspase-7 | 1 |
| 17585855 | 10.1021/jm070506t | Caspase-8 | 1 |
| 17585855 | 10.1021/jm070506t | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine