Compound Detail
CHEMBL235265
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COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL235265 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHISSSXEEMPPQB-XMMPIXPASA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
3.42
ALogP
7
HBA
2
HBD
113.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.15
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 5.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.07 | nM | 10.15 | Binding affinity to human F10a | 17914785 |
| Oryctolagus cuniculus | IC50 | = | 120.0 | nM | 6.92 | Inhibition of thrombus formation in rabbit arteriovenous shunt thrombosis model | 17914785 |
| Prothrombin | Ki | = | 140.0 | nM | 6.85 | Inhibition of human thrombin | 17914785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17914785 | 10.1021/jm070245n | Canis familiaris | 4 |
| 17914785 | 10.1021/jm070245n | Coagulation factor X | 1 |
| 17914785 | 10.1021/jm070245n | Prothrombin | 1 |
| 17914785 | 10.1021/jm070245n | Plasma | 1 |
| 17914785 | 10.1021/jm070245n | Oryctolagus cuniculus | 1 |
| 17914785 | 10.1021/jm070245n | Caco-2 | 1 |
| 17914785 | 10.1021/jm070245n | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine