Compound Detail
CHEMBL4108033
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C[C@@H]1CCC[C@H](N2CCC(c3c(-n4cnnn4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(F)c(F)cc2NC1=O
Basic Information
| ChEMBL ID | CHEMBL4108033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKKGBKZFKPXHDS-CPJLOUKISA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
608.0
MW (Da)
5.91
ALogP
7
HBA
1
HBD
105.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor IX CHEMBL2016 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 8.44 | 8.44 | 3.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor IX | Ki | = | 0.07 | nM | 10.15 | In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... | - |
| Coagulation factor XI | Ki | = | 0.07 | nM | 10.15 | Inhibition Assay: Factor XIa determinations were made in 50 mM HEPES buffer at p... | - |
| Plasma kallikrein | Ki | = | 3.61 | nM | 8.44 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
| Plasma kallikrein | Ki | = | 3.61 | nM | 8.44 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
| Plasma kallikrein | Ki | = | 3.61 | nM | 8.44 | Inhibition Assay: Plasma kallikrein determinations were made in 0.1 M sodium pho... | - |
Data from ChEMBL 36 via Core Engine