Compound Detail
CHEMBL5569363
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O=C1C[C@H](NC(=O)[C@@H]2CCCN3C(=O)CC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N23)[C@H](O)O1
Basic Information
| ChEMBL ID | CHEMBL5569363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORBZCGMLHAHSPL-WWMOSFEBSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
-0.39
ALogP
8
HBA
3
HBD
158.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.92
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 4.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-8 | IC50 | = | 0.12 | nM | 9.92 | Inhibition of caspase-8 (unknown origin) by fluorescence based analysis | 37857145 |
| Caspase-1 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of caspase-1 (unknown origin) by fluorescence based analysis | 37857145 |
| Unchecked | IC50 | = | 850.0 | nM | 6.07 | Induction of IL-1beta production in human LPS-induced PBMC cells by ELISA method | 37857145 |
| Caspase-3 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of caspase-3 (unknown origin) by fluorescence based analysis | 37857145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37857145 | 10.1016/j.ejmech.2023.115861 | Caspase-1 | 1 |
| 37857145 | 10.1016/j.ejmech.2023.115861 | Caspase-3 | 1 |
| 37857145 | 10.1016/j.ejmech.2023.115861 | Caspase-8 | 1 |
| 37857145 | 10.1016/j.ejmech.2023.115861 | ADMET | 1 |
| 37857145 | 10.1016/j.ejmech.2023.115861 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine