Compound Detail
CHEMBL144637
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C=CCOC(=O)N1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL144637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAKWWGRPUVLVJG-SKCDSABHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
3.40
ALogP
7
HBA
2
HBD
127.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 200.0 | nM | 6.7 | The inhibition constant against human Coagulation factor X | 9836616 |
| Trypsin | Ki | = | 9000.0 | nM | 5.05 | The inhibition constant against human trypsin | 9836616 |
| Plasminogen | Ki | = | 10000.0 | nM | 5.0 | 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