Compound Detail
CHEMBL2047937
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Basic Information
| ChEMBL ID | CHEMBL2047937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSRPDXCMAOIUOO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
240.7
MW (Da)
2.49
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.9
Ki 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.9 | 6.85 | 125.9 | 2 |
| Caspase-1 CHEMBL4801 | Ki | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 125.89 | nM | 6.9 | Antipyroptotic activity in PMA-differentiated and LPS-primed human THP1 cells as... | 25418070 |
| NON-PROTEIN TARGET | EC50 | = | 158.49 | nM | 6.8 | Antipyroptotic activity in PMA-differentiated and LPS-primed human THP1 cells as... | 25418070 |
| Caspase-1 | Ki | = | 9600.0 | nM | 5.02 | Inhibition of caspase 1 (unknown origin) using N-acetyl-Tyr-Val-Ala-Asp-para-nit... | 25418070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28410442 | 10.1021/acs.jmedchem.6b01624 | NACHT, LRR and PYD domains-containing protein 3 | 4 |
| 25418070 | 10.1021/jm501072b | NON-PROTEIN TARGET | 4 |
| 25418070 | 10.1021/jm501072b | Caspase-1 | 4 |
| 37253304 | 10.1016/j.bmc.2023.117315 | Aedes aegypti | 2 |
| 28410442 | 10.1021/acs.jmedchem.6b01624 | Albumin | 2 |
| 25418070 | 10.1021/jm501072b | Molecular identity unknown | 2 |
| 25418070 | 10.1021/jm501072b | No relevant target | 1 |
| 28410442 | 10.1021/acs.jmedchem.6b01624 | THP-1 | 1 |
| 28410442 | 10.1021/acs.jmedchem.6b01624 | No relevant target | 1 |
| 25418070 | 10.1021/jm501072b | NACHT, LRR and PYD domains-containing protein 3 | 1 |
| 22632793 | 10.1016/j.bmc.2012.04.061 | Staphylococcus aureus | 1 |
| 25418070 | 10.1021/jm501072b | ADMET | 1 |
| 22632793 | 10.1016/j.bmc.2012.04.061 | Candida albicans | 1 |
| 22632793 | 10.1016/j.bmc.2012.04.061 | Aspergillus niger | 1 |
| 22632793 | 10.1016/j.bmc.2012.04.061 | Escherichia coli | 1 |
| 22632793 | 10.1016/j.bmc.2012.04.061 | Klebsiella pneumoniae | 1 |
| 22632793 | 10.1016/j.bmc.2012.04.061 | Corynebacterium diphtheriae | 1 |
Data from ChEMBL 36 via Core Engine