Compound Detail
CHEMBL451053
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COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL451053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDVBGKYXILTXHG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1186130 |
| Active Moiety | CHEMBL1186130 |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
3.31
ALogP
6
HBA
1
HBD
93.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.13 | 10.13 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 6.0 | % | Canis lupus familiaris |
| T1/2 | 3.333 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 4.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.074 | nM | 10.13 | Binding affinity to human coagulation factor 10a | 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 | Coagulation factor X | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Plasma | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Caco-2 | 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