Compound Detail
CHEMBL442079
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O=C(N[C@H]1CN(C(=O)N2CCCC2)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL442079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMHVYIPEQITJMR-VQTJNVASSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.0
MW (Da)
2.98
ALogP
6
HBA
2
HBD
103.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.77 | 8.77 | 1.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.7 | nM | 8.77 | Inhibition of human factor 10a | 17643988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Coagulation factor X | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Plasma | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Liver microsomes | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine