Compound Detail
CHEMBL140290
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Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1
Basic Information
| ChEMBL ID | CHEMBL140290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJHNROHOVIQWOE-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
3.88
ALogP
7
HBA
3
HBD
146.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.48
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.19 | 5.19 | 6500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 13.0 | % | Canis lupus familiaris |
| T1/2 | 3.4 | hr | Canis lupus familiaris |
| T1/2 | 4.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.33 | nM | 9.48 | Inhibitory activity against Coagulation factor X (FXa) | 14521405 |
| Oryctolagus cuniculus | IC50 | = | 690.0 | nM | 6.16 | Concentration required for inhibition of thrombus formation in rabbit arterial-v... | 14521405 |
| Trypsin | Ki | = | 2600.0 | nM | 5.58 | Inhibition of Trypsin | 14521405 |
| Prothrombin | Ki | = | 6500.0 | nM | 5.19 | Inhibitory activity against Thrombin | 14521405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521405 | 10.1021/jm020578e | Canis familiaris | 4 |
| 14521405 | 10.1021/jm020578e | No relevant target | 2 |
| 14521405 | 10.1021/jm020578e | Coagulation factor X | 2 |
| 14521405 | 10.1021/jm020578e | Oryctolagus cuniculus | 2 |
| 14521405 | 10.1021/jm020578e | Prothrombin | 1 |
| 14521405 | 10.1021/jm020578e | Trypsin | 1 |
| 14521405 | 10.1021/jm020578e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine