Compound Detail
CHEMBL4112300
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C[C@@H]1CCC[C@H](N2CCC(c3c(C#N)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(ccc(F)c2F)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4112300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUPDRBCVCXMPPE-GYCJOSAFSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
565.0
MW (Da)
6.81
ALogP
4
HBA
1
HBD
86.1
PSA (Ų)
0.37
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor IX CHEMBL2016 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 8.51 | 8.51 | 3.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor IX | Ki | = | 1.0 | nM | 9.0 | In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... | - |
| Coagulation factor XI | Ki | = | 1.0 | nM | 9.0 | Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at p... | - |
| Plasma kallikrein | Ki | = | 3.1 | nM | 8.51 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
| Plasma kallikrein | Ki | = | 3.1 | nM | 8.51 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
| Plasma kallikrein | Ki | = | 3.1 | nM | 8.51 | Inhibition Assay: Plasma kallikrein determinations were made in 0.1 M sodium pho... | - |
Data from ChEMBL 36 via Core Engine