Compound Detail
CHEMBL463385
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CC(=N)N1CCC(c2ccc(NC(=O)CN(Cc3cccc(OCC(=O)O)c3)c3cccc(C(=N)N)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL463385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAQDVPPDQOVTPR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
4.26
ALogP
6
HBA
5
HBD
155.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.77 | 8.765 | 1.7 | 2 |
| Trypsin CHEMBL2095204 | Ki | 5.21 | 5.21 | 6170.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.0 | ml/min | Rattus norvegicus |
| F | 0.9 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.7 | nM | 8.77 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | Ki | = | 1.73 | nM | 8.76 | Inhibition of human factor 10a by Dixon-plot method | 18667303 |
| Trypsin | Ki | = | 6170.0 | nM | 5.21 | Inhibition of human trypsin by Dixon-plot method | 18667303 |
| Prothrombin | Ki | = | 26000.0 | nM | 4.58 | Inhibition of human thrombin by Dixon-plot method | 18667303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667303 | 10.1016/j.bmcl.2008.07.009 | Rattus norvegicus | 2 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 2 |
| 18667303 | 10.1016/j.bmcl.2008.07.009 | Coagulation factor X | 1 |
| 18667303 | 10.1016/j.bmcl.2008.07.009 | Prothrombin | 1 |
| 18667303 | 10.1016/j.bmcl.2008.07.009 | Trypsin | 1 |
| 18667303 | 10.1016/j.bmcl.2008.07.009 | Plasma | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine