Compound Detail
CHEMBL3780001
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COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)ccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL3780001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFTRAEJGISLEDV-CWBDRXANSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
580.0
MW (Da)
5.67
ALogP
8
HBA
2
HBD
123.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 162.41 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 0.09334 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 34.0 | % | Canis lupus familiaris |
| T1/2 | 3.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 11.0 | nM | 7.96 | Competitive inhibition of human coagulation factor 11a assessed as reduction in ... | 27073051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27073051 | 10.1016/j.bmc.2016.03.062 | Canis familiaris | 5 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor XI | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine