Compound Detail
CHEMBL5954361
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Cc1ncnc2c(OC(=O)N3CCN(C(=O)[C@@H](CC4CCCCC4)NC4CCCCC4)[C@H](C(=O)NCc4cccs4)C3)cccc12
Basic Information
| ChEMBL ID | CHEMBL5954361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQSXYKWKFNRWJE-IHLOFXLRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
646.9
MW (Da)
5.59
ALogP
8
HBA
2
HBD
116.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XII CHEMBL2821 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XII | IC50 | = | 3.3 | nM | 8.48 | Factor XIIa Assay: The effectiveness of a compound of the present invention as a... | - |
Data from ChEMBL 36 via Core Engine