Compound Detail
CHEMBL474410
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O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1
Basic Information
| ChEMBL ID | CHEMBL474410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNOWAPZUTKPHLM-GJZGRUSLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
1.82
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of human recombinant DPP4 | 19275964 |
| Dipeptidyl peptidase 8 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of human recombinant DPP8 | 19275964 |
| Dipeptidyl peptidase 2 | IC50 | = | 660.0 | nM | 6.18 | Inhibition of human recombinant DPP2 | 19275964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19275964 | 10.1016/j.bmcl.2009.02.041 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 19275964 | 10.1016/j.bmcl.2009.02.041 | MDCK | 2 |
| 19275964 | 10.1016/j.bmcl.2009.02.041 | Dipeptidyl peptidase 4 | 1 |
| 19275964 | 10.1016/j.bmcl.2009.02.041 | Dipeptidyl peptidase 2 | 1 |
| 19275964 | 10.1016/j.bmcl.2009.02.041 | Dipeptidyl peptidase 8 | 1 |
Data from ChEMBL 36 via Core Engine