Compound Detail
CHEMBL3398637
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Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cccn4)[nH]c3Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL3398637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTWCMSKJJMBCDA-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.5
MW (Da)
5.81
ALogP
6
HBA
5
HBD
142.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 6.35 | 6.35 | 450.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| t1/2 | - | - | Canis lupus familiaris |
| T1/2 | 0.01667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 450.0 | nM | 6.35 | 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 | Canis familiaris | 4 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor XI | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Plasma | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine