Compound Detail
CHEMBL1683128
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N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N(CCCC(F)(F)F)Cc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1683128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBALHHSRJPLVIC-ZFJSRUIDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
6.24
ALogP
2
HBA
1
HBD
29.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 690.0 | nM | 6.16 | Inhibition of DPP4 | 21320777 |
| Dipeptidyl peptidase 2 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of QPP | 21320777 |
| Dipeptidyl peptidase 9 | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of DPP9 | 21320777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 4 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 2 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 8 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 9 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Prolyl endopeptidase FAP | 1 |
Data from ChEMBL 36 via Core Engine