Compound Detail
CHEMBL152069
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CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL152069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STGHZZUKURHQKO-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
3.93
ALogP
5
HBA
3
HBD
123.6
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 8.22
Ki 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Trypsin II CHEMBL4290 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration to factor Xa | 12565972 |
| Trypsin II | IC50 | = | 94.0 | nM | 7.03 | Inhibitory concentration against trypsin | 12565972 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 3900.0 | nM | 5.41 | Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK... | 16931010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17416533 | 10.1016/j.bmc.2007.03.066 | Unchecked | 2 |
| 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 |
| 16931010 | 10.1016/j.bmcl.2006.08.039 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine