Compound Detail
CHEMBL3398620
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Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)[C@H]4CC[C@H](C(N)=O)CC4)[nH]c3Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL3398620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLQOWVBJAZKBRF-FTRWYGJKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.0
MW (Da)
3.88
ALogP
5
HBA
5
HBD
155.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 2900.0 | nM | 5.54 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor XI | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine