Compound Detail
CHEMBL434870
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N=C(N)NCCC[C@@H]1NC(=O)C2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL434870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDWXSPKJKIUEQF-WHXVUGRDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
731.8
MW (Da)
-1.74
ALogP
9
HBA
9
HBD
265.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.39 | 8.39 | 4.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 4.1 | nM | 8.39 | 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