Compound Detail
CHEMBL283765
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N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL283765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEXVRUMCMJFNTJ-XMMPIXPASA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.56
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.89 | 7.83 | 13.0 | 3 |
| Serine protease 1 CHEMBL209 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.01 | 6.01 | 980.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 13.0 | nM | 7.89 | Binding affinity against human coagulation factor Xa | 11266180 |
| Coagulation factor X | Ki | = | 16.0 | nM | 7.8 | Inhibitory concentration against human Coagulation factor Xa (fXa) | 11881991 |
| Coagulation factor X | Ki | = | 16.0 | nM | 7.8 | Inhibition of factor 10a | 20503967 |
| Serine protease 1 | Ki | = | 320.0 | nM | 6.5 | Binding affinity against human trypsin | 11266180 |
| Serine protease 1 | Ki | = | 980.0 | nM | 6.01 | Inhibitory concentration against bovine trypsin | 11881991 |
| Prothrombin | Ki | = | 1260.0 | nM | 5.9 | Affinity for human thrombin | 11266180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881991 | 10.1021/jm010944e | Coagulation factor X | 1 |
| 11881991 | 10.1021/jm010944e | Serine protease 1 | 1 |
| 11266180 | 10.1016/s0960-894x(01)00042-7 | Coagulation factor X | 1 |
| 11266180 | 10.1016/s0960-894x(01)00042-7 | Serine protease 1 | 1 |
| 11266180 | 10.1016/s0960-894x(01)00042-7 | Prothrombin | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine