Compound Detail
CHEMBL346857
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N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1
Basic Information
| ChEMBL ID | CHEMBL346857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMCYVWKFRRVLKG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
2.53
ALogP
8
HBA
4
HBD
182.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.05 | 6.05 | 900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 20.0 | nM | 7.7 | In vitro activity against human trypsin. | 11170646 |
| Prothrombin | Ki | = | 900.0 | nM | 6.05 | 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 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine