Compound Detail
CHEMBL342850
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NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL342850 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FMWCHLNJNPJODN-QYZOEREBSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
1.50
ALogP
7
HBA
3
HBD
131.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Ki 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.84 | 6.83 | 146.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 146.0 | nM | 6.84 | Inhibitory activity against thrombin. | 12238922 |
| Prothrombin | Ki | = | 150.0 | nM | 6.82 | Inhibition of human alpha-thrombin | 18053726 |
| Prothrombin | IC50 | = | 260.0 | nM | 6.58 | Inhibition of thrombin | - |
| Serine protease 1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of trypsin | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238922 | 10.1021/jm011110z | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00057-7 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00057-7 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(97)00057-7 | Unchecked | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine