Compound Detail
CHEMBL162461
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N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL162461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPCUFEVBLCPBFN-QGZVFWFLSA-N |
6
Targets
7
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
-0.25
ALogP
8
HBA
4
HBD
178.7
PSA (Ų)
0.12
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 6.92 | 6.92 | 121.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.17 | 6.17 | 677.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 5.4 | 5.4 | 4010.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.4 | nM | 8.85 | In vitro binding affinity towards factor Xa | 12639567 |
| Coagulation factor X | IC50 | = | 4.0 | nM | 8.4 | In vitro inhibitory activity against factor Xa | 12639567 |
| Serine protease 1 | IC50 | = | 33.0 | nM | 7.48 | Inhibitory activity against Trypsin | 12639567 |
| Plasminogen | IC50 | = | 121.0 | nM | 6.92 | Inhibitory activity against Plasmin | 12639567 |
| Prothrombin | IC50 | = | 390.0 | nM | 6.41 | In vitro inhibitory activity against serine protease thrombin | 12639567 |
| Unchecked | IC50 | = | 677.0 | nM | 6.17 | Inhibitory activity against Kallikrein | 12639567 |
| Tissue-type plasminogen activator | IC50 | = | 4010.0 | nM | 5.4 | Inhibitory activity against tissue plasminogen activator (tissue plasminogen act... | 12639567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Coagulation factor X | 4 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Unchecked | 3 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Oryctolagus cuniculus | 2 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Prothrombin | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Serine protease 1 | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Tissue-type plasminogen activator | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Vitamin K-dependent protein C | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Plasminogen | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | NON-PROTEIN TARGET | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | ADMET | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine