Compound Detail
CHEMBL418849
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COc1ccc(C(=N)N2CCC(Oc3ccc(C(Oc4ccc5c(c4)CN(C(=N)N)CC5)C(=O)O)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL418849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLBJQVJUBANQLV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
4.02
ALogP
6
HBA
4
HBD
145.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.58 | 7.58 | 26.0 | 2 |
| Trypsin CHEMBL2095204 | Ki | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 26.0 | nM | 7.58 | Binding affinity against Coagulation factor X | 10669559 |
| Coagulation factor X | Ki | = | 26.0 | nM | 7.58 | The inhibition constant against human Coagulation factor X | 9836616 |
| Trypsin | Ki | = | 200.0 | nM | 6.7 | The inhibition constant against human trypsin | 9836616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9836616 | 10.1021/jm9800402 | Prothrombin | 2 |
| 10669559 | 10.1021/jm990412m | Coagulation factor X | 1 |
| 9836616 | 10.1021/jm9800402 | Coagulation factor X | 1 |
| 9836616 | 10.1021/jm9800402 | Trypsin | 1 |
| 9836616 | 10.1021/jm9800402 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine