Compound Detail
CHEMBL436684
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N=C(N)c1cccc(C2=NOC(Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL436684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODCOYKKSDZIOAU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1185853 |
| Active Moiety | CHEMBL1185853 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
2.08
ALogP
9
HBA
4
HBD
191.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 7.33 | 7.33 | 47.0 | 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 | = | 1.7 | nM | 8.77 | Binding affinity towards human purified Coagulation factor Xa (FXa) | 10425087 |
| Serine protease 1 | Ki | = | 47.0 | nM | 7.33 | Binding affinity towards trypsin obtained from human purified enzymes | 10425087 |
| Prothrombin | Ki | = | 3400.0 | nM | 5.47 | Binding affinity towards thrombin obtained from human purified enzymes | 10425087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425087 | 10.1021/jm980406a | Coagulation factor X | 1 |
| 10425087 | 10.1021/jm980406a | Prothrombin | 1 |
| 10425087 | 10.1021/jm980406a | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine