Compound Detail
CHEMBL300622
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N=C(N)c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc3cccc(C(=N)N)c3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL300622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APLBUSRQDBJWAR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.88
ALogP
6
HBA
6
HBD
172.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 62.0 | nM | 7.21 | Compound was tested for inhibition activity against Coagulation factor X | 10346927 |
| Serine protease 1 | Ki | = | 100.0 | nM | 7.0 | Compound was tested for inhibition activity against bovine trypsin. | 10346927 |
| Prothrombin | Ki | = | 3400.0 | nM | 5.47 | Compound was tested for inhibition activity against human thrombin (FIIa) | 10346927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10346927 | 10.1021/jm980667k | Coagulation factor X | 1 |
| 10346927 | 10.1021/jm980667k | Prothrombin | 1 |
| 10346927 | 10.1021/jm980667k | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine