Compound Detail
CHEMBL324413
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL324413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAGUWJUZJRIYRI-UFYCRDLUSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
0.91
ALogP
7
HBA
4
HBD
161.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Ki 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.22 | 9.22 | 0.6 | 2 |
| Prothrombin CHEMBL3078 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 8.3 | 8.3 | 5.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.6 | nM | 9.22 | In vitro ability to inhibit the amidolytic activity of thrombin | 11720865 |
| Prothrombin | Ki | = | 0.6 | nM | 9.22 | Inhibitory activity towards Thrombin | 10669563 |
| Prothrombin | Ki | = | 0.6 | nM | 9.22 | Inhibition of human alpha-thrombin | 18053726 |
| Serine protease 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity towards Trypsin | 10669563 |
| Prothrombin | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human Thrombin | 10206546 |
| Prothrombin | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibitory activity against thrombin(FIIa) | 9873743 |
| Prothrombin | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity towards Thrombin | 10669563 |
| Prothrombin | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human alpha-thrombin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669563 | 10.1021/jm990216f | Prothrombin | 2 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 2 |
| 10206546 | 10.1016/s0960-894x(99)00096-7 | Prothrombin | 1 |
| 10206546 | 10.1016/s0960-894x(99)00096-7 | Serine protease 1 | 1 |
| 10206546 | 10.1016/s0960-894x(99)00096-7 | Thrombin & trypsin | 1 |
| 11720865 | 10.1016/s0960-894x(01)00661-8 | Prothrombin | 1 |
| 9873743 | 10.1016/s0960-894x(98)00613-1 | Prothrombin | 1 |
| 9873743 | 10.1016/s0960-894x(98)00613-1 | Serine protease 1 | 1 |
| 9873743 | 10.1016/s0960-894x(98)00613-1 | Thrombin & trypsin | 1 |
| 9873743 | 10.1016/s0960-894x(98)00613-1 | Rattus norvegicus | 1 |
| 10669563 | 10.1021/jm990216f | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine