Compound Detail
CHEMBL6053959
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CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C2=N[C@@H](C)[C@H](c3ccccc3)O2)C[C@H]1C(=O)NCc1ccc(CN)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL6053959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKXPQMNAPRQLQO-BJHVCKBZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
680.3
MW (Da)
4.47
ALogP
8
HBA
3
HBD
115.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XII CHEMBL2821 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XII | IC50 | = | 1.7 | nM | 8.77 | Factor XIIa Assay: The effectiveness of a compound of the present invention as a... | - |
Data from ChEMBL 36 via Core Engine