Compound Detail
CHEMBL242509
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O=C(CN1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
Basic Information
| ChEMBL ID | CHEMBL242509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXXBCUNHPRDBPM-JOHXPNBHSA-N |
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
0.48
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 320.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1970.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 15521.77 | nM | Rattus norvegicus |
| Cmax | 603.5 | nM | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of ICE | 17127070 |
| THP-1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of IL1-beta production in THP1 cells | 17127070 |
| Caspase-8 | IC50 | = | 2160.0 | nM | 5.67 | Inhibition of caspase 8 | 17127070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17127070 | 10.1016/j.bmc.2006.11.011 | Rattus norvegicus | 7 |
| 17127070 | 10.1016/j.bmc.2006.11.011 | Caspase-1 | 1 |
| 17127070 | 10.1016/j.bmc.2006.11.011 | Caspase-8 | 1 |
| 17127070 | 10.1016/j.bmc.2006.11.011 | THP-1 | 1 |
| 17127070 | 10.1016/j.bmc.2006.11.011 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine