Compound Detail
CHEMBL312479
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N=C(N)N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL312479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZNFVQFNMNOEPG-FPOVZHCZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
1.77
ALogP
5
HBA
4
HBD
132.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | Ki | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 9200.0 | nM | 5.04 | In vitro inhibition of human trypsin. | 12036353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036353 | 10.1021/jm011133d | Serine protease 1 | 2 |
| 12036353 | 10.1021/jm011133d | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine