Compound Detail
CHEMBL1082996
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C#C[C@@H]1C[C@H](F)CN1C(=O)CC(C)(C)CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1082996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJTHJFXLNKJCTG-MANSERQUSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.9
MW (Da)
3.69
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.82 | 6.8567 | 15.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of DPP4 | 20483603 |
| Dipeptidyl peptidase 4 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of DPP4 in presence of 50% rat serum | 20483603 |
| Dipeptidyl peptidase 4 | IC50 | = | 847.0 | nM | 6.07 | Inhibition of DPP4 in presence of 50% human serum | 20483603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Dipeptidyl peptidase 4 | 3 |
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Rattus norvegicus | 2 |
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Dipeptidyl peptidase 9 | 1 |
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Prolyl endopeptidase FAP | 1 |
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Dipeptidyl peptidase 2 | 1 |
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Dipeptidyl peptidase 8 | 1 |
Data from ChEMBL 36 via Core Engine