Compound Detail
CHEMBL342632
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NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL342632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRWKCOHPLMONFZ-DQEYMECFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
4.15
ALogP
6
HBA
2
HBD
105.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.7 | 6.695 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 200.0 | nM | 6.7 | Inhibition of human alpha-thrombin | 18053726 |
| Prothrombin | Ki | = | 204.0 | nM | 6.69 | Inhibitory activity against thrombin. | 12238922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238922 | 10.1021/jm011110z | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine