Compound Detail
CHEMBL3780127
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COC(=O)Nc1ccc(-c2cccc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3780127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJGRXKLDPZVROS-HPJWIMSGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
5.70
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 17.0 | nM | 7.77 | Competitive inhibition of human coagulation factor 11a assessed as reduction in ... | 27073051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor XI | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine