Compound Detail
CHEMBL3905486
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Basic Information
| ChEMBL ID | CHEMBL3905486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTPTVAPEXHUUDR-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
1.09
ALogP
6
HBA
1
HBD
47.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.69
Ki 3 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-5 CHEMBL3131 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Caspase-1 CHEMBL4801 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Caspase-5 CHEMBL3131 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
| Caspase-4 CHEMBL2226 | Ki | 6.68 | 6.68 | 207.0 | 1 |
| Caspase-1 CHEMBL4801 | IC50 | 6.34 | 6.34 | 455.0 | 1 |
| Caspase-4 CHEMBL2226 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-5 | Ki | = | 47.0 | nM | 7.33 | Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... | 27777011 |
| Caspase-1 | Ki | = | 130.0 | nM | 6.89 | Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex... | 27777011 |
| Caspase-5 | IC50 | = | 205.0 | nM | 6.69 | Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia... | 27777011 |
| Caspase-4 | Ki | = | 207.0 | nM | 6.68 | Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-4 ex... | 27777011 |
| Caspase-1 | IC50 | = | 455.0 | nM | 6.34 | Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex... | 27777011 |
| Caspase-4 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-4 ex... | 27777011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27777011 | 10.1016/j.bmcl.2016.10.025 | Caspase-1 | 2 |
| 27777011 | 10.1016/j.bmcl.2016.10.025 | Caspase-4 | 2 |
| 27777011 | 10.1016/j.bmcl.2016.10.025 | Caspase-5 | 2 |
Data from ChEMBL 36 via Core Engine