Compound Detail
CHEMBL4107761
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C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(=O)O)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4107761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLTHDTRXOVPWLH-CPJLOUKISA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
600.0
MW (Da)
3.99
ALogP
11
HBA
2
HBD
162.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 9.7 | 9.7 | 0.2 | 3 |
| Plasma kallikrein CHEMBL2000 | Ki | 7.43 | 7.43 | 37.0 | 3 |
| Unchecked CHEMBL612545 | Ki | 7.43 | 7.43 | 37.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 0.2 | nM | 9.7 | In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH ... | - |
| Coagulation factor XI | Ki | = | 0.2 | nM | 9.7 | In Vitro Factor XIa Assay: The effectiveness of compounds of the present inventi... | - |
| Coagulation factor XI | Ki | = | 0.2 | nM | 9.7 | Factor XIa assay : Factor XIa determinations were made in 50 mM HEPES buffer at ... | - |
| Plasma kallikrein | Ki | = | 37.0 | nM | 7.43 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
| Plasma kallikrein | Ki | = | 37.0 | nM | 7.43 | In Vitro Assay: Plasma kallikrein determinations were made in 0.1 M sodium phosp... | - |
| Unchecked | Ki | = | 37.0 | nM | 7.43 | In Vitro Plasma kallikrein Assay: The effectiveness of compounds of the present ... | - |
| Plasma kallikrein | Ki | = | 37.0 | nM | 7.43 | Plasma Kallikrein assay: Plasma kallikrein determinations were made in 0.1 M sod... | - |
Data from ChEMBL 36 via Core Engine