Compound Detail
CHEMBL4113941
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C[C@@H]1CCC[C@H](N2CCC(c3c(-n4cnnn4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
Basic Information
| ChEMBL ID | CHEMBL4113941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBDIEHHRWQGMIS-NSYGIPOTSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
590.0
MW (Da)
5.77
ALogP
7
HBA
1
HBD
105.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 8.6 | 8.6 | 2.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | Ki | = | 2.51 | nM | 8.6 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
| Plasma kallikrein | Ki | = | 2.51 | nM | 8.6 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
| Plasma kallikrein | Ki | = | 2.51 | nM | 8.6 | Inhibition Assay: Plasma kallikrein determinations were made in 0.1 M sodium pho... | - |
Data from ChEMBL 36 via Core Engine