Compound Detail
CHEMBL409922
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CS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL409922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNINCEQRIYKXSH-KBPBESRZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
0.65
ALogP
7
HBA
4
HBD
158.3
PSA (Ų)
0.18
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.48 | 7.45 | 33.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 33.0 | nM | 7.48 | Inhibition of human beta-tryptase | 18053726 |
| Unchecked | Ki | = | 38.0 | nM | 7.42 | Inhibition of bovine trypsin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine