Compound Detail
CHEMBL3781581
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NC[C@H]1CC[C@H](C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(O)n[nH]c4c3)ccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3781581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCSUTCOGWPMZMS-NMUBWLRRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
4.50
ALogP
5
HBA
4
HBD
116.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.01 | 7.01 | 97.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 97.0 | nM | 7.01 | 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