Compound Detail
CHEMBL474678
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O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL474678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGECSWGTDIXGJY-QDPGVEIFSA-N |
5
Targets
6
Activities
2
Assay Types
20
PK Parameters
12
Publications
0
Known Names
Molecular Properties
566.0
MW (Da)
4.30
ALogP
6
HBA
3
HBD
116.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.0
EC50 1 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 10.0 | 10.0 | 0.1 | 2 |
| Coagulation factor X CHEMBL5062 | IC50 | 9.97 | 9.97 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Coagulation factor X CHEMBL3755 | IC50 | 8.88 | 8.88 | 1.3 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 6.93 | 6.93 | 118.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 978.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1010.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4870.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 6450.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 7.64 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 416.99 | nM | Rattus norvegicus |
| Cmax | 701.46 | nM | Canis lupus familiaris |
| F | 19.0 | % | Rattus norvegicus |
| F | 24.0 | % | Canis lupus familiaris |
| F | 24.0 | % | Canis lupus familiaris |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| T1/2 | 7.3 | hr | Canis lupus familiaris |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| T1/2 | 12.6 | hr | Canis lupus familiaris |
| T1/2 | 12.6 | hr | Canis lupus familiaris |
| Tmax | 1.7 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human Factor-10a | 19231206 |
| Coagulation factor X | IC50 | = | 0.1 | nM | 10.0 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | IC50 | = | 0.108 | nM | 9.97 | Inhibition of rabbit F10a | 19231206 |
| Unchecked | IC50 | = | 0.887 | nM | 9.05 | Inhibition of dog F10a | 19231206 |
| Coagulation factor X | IC50 | = | 1.32 | nM | 8.88 | Inhibition of rat F10a | 19231206 |
| Oryctolagus cuniculus | EC50 | = | 118.0 | nM | 6.93 | Antithrombotic activity in iv dosed rabbit arterio-venous shunt model of thrombo... | 19231206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19231206 | 10.1016/j.bmc.2009.01.063 | Rattus norvegicus | 11 |
| 19231206 | 10.1016/j.bmc.2009.01.063 | Canis familiaris | 9 |
| 19231206 | 10.1016/j.bmc.2009.01.063 | Unchecked | 6 |
| 19231206 | 10.1016/j.bmc.2009.01.063 | Oryctolagus cuniculus | 6 |
| 19231206 | 10.1016/j.bmc.2009.01.063 | Coagulation factor X | 3 |
| 20503967 | 10.1021/jm100146h | Canis familiaris | 2 |
| 19231206 | 10.1016/j.bmc.2009.01.063 | Cytochrome P450 1A2 | 1 |
| 19231206 | 10.1016/j.bmc.2009.01.063 | Cytochrome P450 2C9 | 1 |
| 19231206 | 10.1016/j.bmc.2009.01.063 | Cytochrome P450 2D6 | 1 |
| 19231206 | 10.1016/j.bmc.2009.01.063 | Cytochrome P450 3A4 | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine