Compound Detail
CHEMBL5981154
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COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]1[O-])c1cc-2ncc1F
Basic Information
| ChEMBL ID | CHEMBL5981154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQHRMYDBUNKTFA-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
629.0
MW (Da)
5.64
ALogP
9
HBA
2
HBD
150.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-1 CHEMBL2319 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 9.33 | 9.33 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-1 | Ki | = | 0.33 | nM | 9.48 | Kallikrein Assay: The effectiveness of a compound of the present invention as an... | - |
| Coagulation factor XI | Ki | = | 0.47 | nM | 9.33 | Factor XIa Assay: The effectiveness of a compound of the present invention as an... | - |
Data from ChEMBL 36 via Core Engine