Compound Detail
CHEMBL199696
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Nc1ncc(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1
Basic Information
| ChEMBL ID | CHEMBL199696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMTBWCPNTNBRRH-JTHBVZDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
2.92
ALogP
6
HBA
3
HBD
114.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.7 | 6.7 | 198.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 198.0 | nM | 6.7 | Binding affinity to thrombin | 16257203 |
| Trypsin | Ki | = | 32000.0 | nM | 4.5 | Binding affinity to trypsin | 16257203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16257203 | 10.1016/j.bmcl.2005.09.083 | Prothrombin | 1 |
| 16257203 | 10.1016/j.bmcl.2005.09.083 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine