Compound Detail
CHEMBL32182
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL32182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIOOFYGDQKSNAX-LLJLJFOGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
0.24
ALogP
8
HBA
5
HBD
170.5
PSA (Ų)
0.13
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 8.62 | 8.62 | 2.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2.0 | nM | 8.7 | Inhibitory activity against thrombin | 15857136 |
| Prothrombin | Ki | = | 2.4 | nM | 8.62 | Binding affinity towards thrombin was determined | 10212123 |
| Prothrombin | Ki | = | 2.4 | nM | 8.62 | Inhibition of human alpha-thrombin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212123 | 10.1021/jm980052n | Prothrombin | 2 |
| 15857136 | 10.1021/jm049066l | Unchecked | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine