Compound Detail
CHEMBL421808
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Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2cccc(C(=N)N)c2)n1
Basic Information
| ChEMBL ID | CHEMBL421808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYROUPLTXOPHHO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
1.82
ALogP
8
HBA
4
HBD
182.7
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.39 | 10.39 | 0.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.13 | 5.13 | 7400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 5.0 | % | Canis lupus familiaris |
| T1/2 | 3.32 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.041 | nM | 10.39 | Binding affinity against human coagulation factor X | 11170646 |
| Trypsin | Ki | = | 150.0 | nM | 6.82 | In vitro activity against human trypsin. | 11170646 |
| Prothrombin | Ki | = | 7400.0 | nM | 5.13 | In vitro activity against human thrombin. | 11170646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170646 | 10.1021/jm000409z | Canis familiaris | 3 |
| 11170646 | 10.1021/jm000409z | Coagulation factor X | 1 |
| 11170646 | 10.1021/jm000409z | Prothrombin | 1 |
| 11170646 | 10.1021/jm000409z | Trypsin | 1 |
| 11170646 | 10.1021/jm000409z | ADMET | 1 |
| 11170646 | 10.1021/jm000409z | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine