Compound Detail
CHEMBL96502
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N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL96502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRIKHSUROHUSSR-LADGPHEKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
2.03
ALogP
4
HBA
3
HBD
104.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.92 | 7.905 | 12.0 | 2 |
| Serine protease 1 CHEMBL3769 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 12.0 | nM | 7.92 | In vitro inhibition of human thrombin. | 11133089 |
| Prothrombin | Ki | = | 13.0 | nM | 7.89 | Binding affinity to thrombin | 16257203 |
| Serine protease 1 | Ki | = | 25.0 | nM | 7.6 | Inhibitory activity against Bovine Trypsin | 11133089 |
| Trypsin | Ki | = | 6000.0 | nM | 5.22 | Binding affinity to trypsin | 16257203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Prothrombin | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Serine protease 1 | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | NON-PROTEIN TARGET | 1 |
| 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