Compound Detail
CHEMBL154512
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Cc1cc(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)n(-c2cccc(C(=N)N)c2)n1
Basic Information
| ChEMBL ID | CHEMBL154512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTVGNTCZFWGHSM-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
5.40
ALogP
4
HBA
3
HBD
96.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.4
IC50 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.833 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 3.72 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 0.04 | nM | 10.4 | Inhibition of factor-10a (unknown origin) | - |
| Coagulation factor X | Ki | = | 0.04 | nM | 10.4 | Binding affinity against human coagulation factor X | 11170646 |
| Trypsin | Ki | = | 49.0 | nM | 7.31 | In vitro activity against human trypsin. | 11170646 |
| Prothrombin | Ki | = | 300.0 | nM | 6.52 | 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 | Oryctolagus cuniculus | 1 |
| - | 10.1039/C1MD00213A | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine