Compound Detail
CHEMBL518253
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COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL518253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKZNZONKPWRCOC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1187751 |
| Active Moiety | CHEMBL1187751 |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
3.55
ALogP
6
HBA
0
HBD
74.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.33
Ki 1 meas. best 10.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.32 | 10.32 | 0.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.83 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 41.0 | % | Canis lupus familiaris |
| T1/2 | 2.967 | hr | Homo sapiens |
| T1/2 | 1.217 | hr | Canis lupus familiaris |
| T1/2 | 6.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.048 | nM | 10.32 | Binding affinity to human coagulation factor 10a | 19046881 |
| Oryctolagus cuniculus | EC50 | = | 47.0 | nM | 7.33 | Antithrombotic activity against iv dosed rabbit arterio-venous shunt model asses... | 19046881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Canis familiaris | 4 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Plasma | 2 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Oryctolagus cuniculus | 2 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Coagulation factor X | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Caco-2 | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | No relevant target | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Liver microsomes | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine