Compound Detail
CHEMBL20672
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N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL20672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCNMUIQVMINDIR-HSZRJFAPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.0
MW (Da)
3.44
ALogP
4
HBA
3
HBD
102.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 16.0 | nM | 7.8 | Inhibitory concentration against human Coagulation factor Xa(fXa) | 11881991 |
| Prothrombin | Ki | = | 1600.0 | nM | 5.8 | Inhibitory concentration against thrombin. | 11881991 |
| Serine protease 1 | Ki | = | 1700.0 | nM | 5.77 | Inhibitory concentration against bovine trypsin | 11881991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881991 | 10.1021/jm010944e | Coagulation factor X | 1 |
| 11881991 | 10.1021/jm010944e | Serine protease 1 | 1 |
| 11881991 | 10.1021/jm010944e | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine