Compound Detail
CHEMBL5961528
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COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)ccc1CN
Basic Information
| ChEMBL ID | CHEMBL5961528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKJKFCPVESRJBY-NOCHOARKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
718.3
MW (Da)
6.55
ALogP
7
HBA
3
HBD
126.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XII CHEMBL2821 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XII | IC50 | = | 2.7 | nM | 8.57 | Factor XIIa Assay: The effectiveness of a compound of the present invention as a... | - |
Data from ChEMBL 36 via Core Engine