Compound Detail
CHEMBL161881
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N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CCC1=O)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL161881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLMLAEGMCACBLY-GOSISDBHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
0.14
ALogP
8
HBA
4
HBD
178.7
PSA (Ų)
0.12
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibitory activity against factor Xa | 12639567 |
| Prothrombin | IC50 | = | 2000.0 | nM | 5.7 | In vitro inhibitory activity against serine protease thrombin | 12639567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Coagulation factor X | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine