Compound Detail
CHEMBL2371465
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N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)NC(=O)CCCCCCNC(=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL2371465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYVYWDGJUBFXHA-MPGHIAIKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
-2.44
ALogP
7
HBA
7
HBD
215.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 260.0 | nM | 6.58 | Binding affinity to human thrombin | 14761180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14761180 | 10.1021/jm030493t | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine