Compound Detail
CHEMBL256892
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CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL256892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXDAVYUFYPFGDX-SNPRPXQTSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
0.00
ALogP
7
HBA
4
HBD
164.0
PSA (Ų)
0.19
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | Ki | 8.09 | 8.09 | 8.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.09 | 8.045 | 8.1 | 2 |
| Tryptase CHEMBL2095193 | Ki | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 8.1 | nM | 8.09 | Binding affinity against human alpha trypsin | 14761180 |
| Unchecked | Ki | = | 8.1 | nM | 8.09 | Inhibition of bovine trypsin | 18053726 |
| Tryptase | Ki | = | 10.0 | nM | 8.0 | Binding affinity against human alpha tryptase | 14761180 |
| Unchecked | Ki | = | 10.0 | nM | 8.0 | Inhibition of human beta-tryptase | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 7 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 14761180 | 10.1021/jm030493t | Serine protease 1 | 1 |
| 14761180 | 10.1021/jm030493t | Tryptase | 1 |
Data from ChEMBL 36 via Core Engine