Compound Detail
CHEMBL403113
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CC(C)[C@H](NC(=O)[C@H](O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL403113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVCIZAJAEQZGMJ-YESZJQIVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
1.60
ALogP
7
HBA
6
HBD
170.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | IC50 | 6.94 | 6.9333 | 116.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | IC50 | = | 116.0 | nM | 6.94 | Inhibition of F11a | 16524727 |
| Coagulation factor XI | IC50 | = | 116.0 | nM | 6.94 | Binding affinity to human factor 11a assessed as release of p-nitroaniline after... | 24405333 |
| Coagulation factor XI | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human factor 11a | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16524727 | 10.1016/j.bmcl.2006.02.052 | Coagulation factor XI | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Coagulation factor XI | 1 |
| 24405333 | 10.1021/jm401670x | Coagulation factor XI | 1 |
Data from ChEMBL 36 via Core Engine