Compound Detail
CHEMBL6044778
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CCC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C2=N[C@@H](C)[C@H](c3ccccc3)O2)C[C@H]1C(=O)NCc1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL6044778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVBJOTSSTWRPGC-RBFXMOMQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
665.3
MW (Da)
5.40
ALogP
7
HBA
2
HBD
89.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XII CHEMBL2821 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XII | IC50 | = | 2.5 | nM | 8.6 | Factor XIIa Assay: The effectiveness of a compound of the present invention as a... | - |
Data from ChEMBL 36 via Core Engine