Compound Detail
CHEMBL4746164
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CC(=N)N1CCC(Oc2ccc3c(c2)C(=O)NS(=O)(=O)N3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4746164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHSDXXXDFMCCRE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
2.96
ALogP
6
HBA
4
HBD
152.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Coagulation factor X CHEMBL5169103 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human factor Xa using S-2238 as substrate by chromogenic assay | 33603966 |
| Coagulation factor X | IC50 | = | 2.1 | nM | 8.68 | Inhibition of mouse FXa | 34902735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33603966 | 10.1021/acsmedchemlett.0c00460 | Coagulation factor X | 1 |
| 34902735 | 10.1016/j.ejmech.2021.114035 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine