Compound Detail
CHEMBL6006497
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COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCC3(CC2)CCN(Cc2ccccc2)C3)ccc1CN
Basic Information
| ChEMBL ID | CHEMBL6006497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCGJNUJXPKBCRF-LFXDTDCVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
829.1
MW (Da)
7.40
ALogP
8
HBA
3
HBD
129.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XII CHEMBL2821 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XII | IC50 | = | 3.9 | nM | 8.41 | Factor XIIa Assay: The effectiveness of a compound of the present invention as a... | - |
Data from ChEMBL 36 via Core Engine