Compound Detail
CHEMBL2370858
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NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL2370858 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ADVQATPYEGKJGJ-BZSNNMDCSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
0.43
ALogP
7
HBA
4
HBD
169.8
PSA (Ų)
0.15
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.52 | 9.52 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 5.0 | % | Eutheria |
| T1/2 | 0.08333 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.3 | nM | 9.52 | Inhibitory activity against thrombin. | 12238922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238922 | 10.1021/jm011110z | ADMET | 2 |
| 12238922 | 10.1021/jm011110z | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine