Compound Detail
CHEMBL345785
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CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4n3C)S(C)(=O)=O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL345785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQEZYIHQUAMUGI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
3.27
ALogP
6
HBA
3
HBD
128.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Trypsin II CHEMBL4290 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 31.0 | nM | 7.51 | Inhibitory concentration to factor Xa | 12565972 |
| Trypsin II | IC50 | = | 167.0 | nM | 6.78 | Inhibitory concentration against trypsin | 12565972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Coagulation factor X | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Prothrombin | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Trypsin II | 1 |
| 12565972 | 10.1016/s0960-894x(02)00927-7 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine