Compound Detail
CHEMBL267438
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NC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
Basic Information
| ChEMBL ID | CHEMBL267438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCOXHAPTJCGWEO-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
544.0
MW (Da)
1.80
ALogP
8
HBA
5
HBD
204.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.6 | 8.12 | 2.5 | 3 |
| Coagulation factor X CHEMBL5062 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Oryctolagus cuniculus CHEMBL374 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.1 | 5.565 | 800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.167 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 2.32 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.5 | nM | 8.6 | Inhibitory activity against factor Xa using human purified enzyme. | 12643903 |
| Coagulation factor X | Ki | = | 2.5 | nM | 8.6 | Inhibitory activity against factor Xa using human purified enzyme. | 12643903 |
| Coagulation factor X | Ki | = | 4.7 | nM | 8.33 | Inhibitory activity against Rabbit factor Xa was determined | 12643903 |
| Oryctolagus cuniculus | Ki | = | 5.5 | nM | 8.26 | Inhibitory concentration required for antithrombotic efficacy in rabbit arterio-... | 12643903 |
| Coagulation factor X | Ki | = | 69.0 | nM | 7.16 | Inhibitory activity against factor Xa using human purified enzyme. | 12643903 |
| Prothrombin | Ki | = | 800.0 | nM | 6.1 | Inhibitory activity against thrombin using human purified enzyme | 12643903 |
| Prothrombin | Ki | = | 9300.0 | nM | 5.03 | Inhibitory activity against thrombin using human purified enzyme | 12643903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Coagulation factor X | 4 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Prothrombin | 3 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Serine protease 1 | 3 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Canis familiaris | 2 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine