Compound Detail
CHEMBL4846073
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NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)c1
Basic Information
| ChEMBL ID | CHEMBL4846073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHHQSQFDXMXIJU-UHFFFAOYSA-N |
1
Targets
9
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
5.23
ALogP
6
HBA
3
HBD
97.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.6
IC50 2 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | IC50 | 7.98 | 7.775 | 10.4 | 2 |
| Plasma kallikrein CHEMBL2000 | Ki | 7.6 | 7.6 | 25.1 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 131.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 83.56 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34436898 | 10.1021/acs.jmedchem.1c00511 | ADMET | 3 |
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Plasma kallikrein | 2 |
Data from ChEMBL 36 via Core Engine