Compound Detail
CHEMBL5923412
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C[C@@H]1N=C(N2CCN(C(=O)[C@@H](CCCCN(C)C)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5923412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLAUIUPHFHFBRG-UAKCHKLZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
768.1
MW (Da)
5.92
ALogP
9
HBA
2
HBD
92.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XII CHEMBL2821 | IC50 | 9.4 | 9.25 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XII | IC50 | = | 0.4 | nM | 9.4 | Factor XIIa Assay: The effectiveness of a compound of the present invention as a... | - |
| Coagulation factor XII | IC50 | = | 0.8 | nM | 9.1 | Factor XIIa Assay: The effectiveness of a compound of the present invention as a... | - |
Data from ChEMBL 36 via Core Engine