Compound Detail
CHEMBL153640
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Basic Information
| ChEMBL ID | CHEMBL153640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHLBLXQXZYNNKM-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
3.89
ALogP
5
HBA
3
HBD
115.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Ki 2 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.11 | 8.665 | 0.8 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Trypsin II CHEMBL4290 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 4.6 | % | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.9 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.78 | nM | 9.11 | Binding affinity towards factor Xa | 12565972 |
| Coagulation factor X | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration to factor Xa | 12565972 |
| Coagulation factor X | Ki | = | 6.0 | nM | 8.22 | Inhibition of factor 10a | 20503967 |
| Trypsin II | IC50 | = | 28.0 | nM | 7.55 | Inhibitory concentration against trypsin | 12565972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Oryctolagus cuniculus | 4 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Coagulation factor X | 2 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Rattus norvegicus | 2 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Prothrombin | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Trypsin II | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Unchecked | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | ADMET | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine