Compound Detail
CHEMBL316318
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N=C(N)c1cccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL316318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTMXZTZVCLKXOL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1183742 |
| Active Moiety | CHEMBL1183742 |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
2.26
ALogP
7
HBA
5
HBD
198.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.2 | 6.2 | 630.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.667 | mL.min-1.kg-1 | Oryctolagus cuniculus |
| T1/2 | 1.57 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 20.0 | nM | 7.7 | Binding affinity towards human purified Coagulation factor Xa (FXa) | 10425087 |
| Serine protease 1 | Ki | = | 630.0 | nM | 6.2 | Binding affinity towards trypsin obtained from human purified enzymes | 10425087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425087 | 10.1021/jm980406a | Oryctolagus cuniculus | 3 |
| 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