Compound Detail
CHEMBL3398617
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Nc1nccc2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12
Basic Information
| ChEMBL ID | CHEMBL3398617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWHJKKRXFUNBAJ-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.0
MW (Da)
5.03
ALogP
6
HBA
5
HBD
151.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.42 | 6.42 | 380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 49.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 2.0 | % | Canis lupus familiaris |
| T1/2 | 0.14 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 19.0 | nM | 7.72 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
| Trypsin | Ki | = | 380.0 | nM | 6.42 | Inhibition of human trypsin at 25 degC | 25728130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Canis familiaris | 4 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor XI | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Trypsin | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine