Compound Detail
CHEMBL1683107
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CN(C(=O)c1c[nH]c2ccccc12)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
Basic Information
| ChEMBL ID | CHEMBL1683107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBQLHRIDEPRNOO-YBOAYWMSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
4.65
ALogP
2
HBA
2
HBD
62.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of DPP4 | 21320777 |
| Dipeptidyl peptidase 2 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of QPP | 21320777 |
| Dipeptidyl peptidase 9 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of DPP9 | 21320777 |
| Dipeptidyl peptidase 8 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of DPP8 | 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