Compound Detail
CHEMBL146940
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CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)N)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL146940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSTBTADMALYDMR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.36
ALogP
6
HBA
4
HBD
151.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 28.0 | nM | 7.55 | The inhibition constant against human Coagulation factor X | 9836616 |
| Trypsin | Ki | = | 200.0 | nM | 6.7 | The inhibition constant against human trypsin | 9836616 |
| Prothrombin | Ki | = | 8000.0 | nM | 5.1 | The inhibition constant against human thrombin | 9836616 |
| Plasminogen | Ki | = | 25000.0 | nM | 4.6 | 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