Compound Detail
CHEMBL344305
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CC(=N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL344305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDBKVGRWBKUKBB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
2.98
ALogP
5
HBA
4
HBD
136.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 55.0 | nM | 7.26 | The inhibition constant against human Coagulation factor X | 9836616 |
| Trypsin | Ki | = | 2000.0 | nM | 5.7 | The inhibition constant against human trypsin | 9836616 |
| Plasminogen | Ki | = | 52000.0 | nM | 4.28 | The inhibition constant against human plasmin | 9836616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9836616 | 10.1021/jm9800402 | Prothrombin | 2 |
| 9836616 | 10.1021/jm9800402 | Coagulation factor X | 1 |
| 9836616 | 10.1021/jm9800402 | Trypsin | 1 |
| 9836616 | 10.1021/jm9800402 | Plasminogen | 1 |
| 9836616 | 10.1021/jm9800402 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine