Compound Detail
CHEMBL430037
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CN1CCc2nc(C(=O)N[C@@H]3CN(C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
Basic Information
| ChEMBL ID | CHEMBL430037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYDZQEXUUIMLEQ-FXAWDEMLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.1
MW (Da)
2.55
ALogP
6
HBA
3
HBD
113.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.08 | 8.08 | 8.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 8.4 | nM | 8.08 | Inhibition of human factor 10a | 18039572 |
| Coagulation factor X | IC50 | = | 8.4 | nM | 8.08 | Inhibition of factor 10a | 20503967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18039572 | 10.1016/j.bmcl.2007.11.037 | Rattus norvegicus | 4 |
| 18039572 | 10.1016/j.bmcl.2007.11.037 | No relevant target | 1 |
| 18039572 | 10.1016/j.bmcl.2007.11.037 | Coagulation factor X | 1 |
| 18039572 | 10.1016/j.bmcl.2007.11.037 | Plasma | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine