Compound Detail
CHEMBL553328
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CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NC3CCCCC3)C(=O)c3ccc(C(=O)O)cc3)cc2)C1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL553328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJMKSZUKDFABMZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194809 |
| Active Moiety | CHEMBL1194809 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
678.8
MW (Da)
4.76
ALogP
8
HBA
5
HBD
190.7
PSA (Ų)
0.11
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 100.0 | nM | 7.0 | Inhibitory concentration against human Coagulation factor X | 15261287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15261287 | 10.1016/j.bmcl.2004.05.092 | Coagulation factor X | 1 |
| 15261287 | 10.1016/j.bmcl.2004.05.092 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine