Compound Detail
CHEMBL539053
DX-9065A HYDROCHLORIDE HYDRATE Enter ChEMBL ID:
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CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl
Basic Information
| ChEMBL ID | CHEMBL539053 |
| Name | DX-9065A HYDROCHLORIDE HYDRATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQAQKHCMPMBWIS-UKOKCHKQSA-N |
| Parent Compound | CHEMBL19902 |
| Active Moiety | CHEMBL19902 |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
3.99
ALogP
4
HBA
4
HBD
123.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.4
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.4 | 7.395 | 40.0 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.21 | 5.955 | 620.0 | 2 |
| Plasminogen CHEMBL1801 | Ki | 4.96 | 4.8 | 11000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 40.0 | nM | 7.4 | The inhibition constant against human Coagulation factor X | 9836616 |
| Coagulation factor X | Ki | = | 41.0 | nM | 7.39 | Inhibitory concentration against human Coagulation factor X | 15887966 |
| Coagulation factor X | IC50 | = | 60.0 | nM | 7.22 | Inhibitory concentration against human Coagulation factor X | 15261287 |
| Trypsin | Ki | = | 620.0 | nM | 6.21 | Inhibitory concentration against human Trypsin | 15887966 |
| Trypsin | Ki | = | 2000.0 | nM | 5.7 | The inhibition constant against human trypsin | 9836616 |
| Plasminogen | Ki | = | 11000.0 | nM | 4.96 | The inhibition constant against human plasmin | 9836616 |
| Plasminogen | Ki | = | 23000.0 | nM | 4.64 | Inhibitory concentration against human Plasmin | 15887966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9836616 | 10.1021/jm9800402 | Coagulation factor X | 1 |
| 9836616 | 10.1021/jm9800402 | Prothrombin | 1 |
| 9836616 | 10.1021/jm9800402 | Trypsin | 1 |
| 9836616 | 10.1021/jm9800402 | Plasminogen | 1 |
| 15261287 | 10.1016/j.bmcl.2004.05.092 | Coagulation factor X | 1 |
| 15261287 | 10.1016/j.bmcl.2004.05.092 | Prothrombin | 1 |
| 15261287 | 10.1016/j.bmcl.2004.05.092 | Mus musculus | 1 |
| 15887966 | 10.1021/jm058160e | Coagulation factor X | 1 |
| 15887966 | 10.1021/jm058160e | Prothrombin | 1 |
| 15887966 | 10.1021/jm058160e | Plasminogen | 1 |
| 15887966 | 10.1021/jm058160e | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine