Compound Detail
CHEMBL429733
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CC(C)[C@H](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL429733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZMZDRVEUJTADA-HOTGVXAUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.0
MW (Da)
1.75
ALogP
7
HBA
5
HBD
167.1
PSA (Ų)
0.10
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | IC50 | 6.6 | 6.595 | 250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human factor 11a | 18053726 |
| Coagulation factor XI | IC50 | = | 254.0 | nM | 6.59 | Inhibition of F11a | 16524727 |
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 |
Data from ChEMBL 36 via Core Engine