Compound Detail
CHEMBL195739
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C[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL195739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLNKZGVDKYFRBU-HRFCLUMMSA-N |
| Parent Compound | CHEMBL1181905 |
| Active Moiety | CHEMBL1181905 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
2.33
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 140.0 | nM | 6.85 | Inhibitory concentration against dipeptidylpeptidase IV was determined | 15863311 |
| Dipeptidyl peptidase 2 | IC50 | = | 870.0 | nM | 6.06 | Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline... | 15863311 |
| Dipeptidyl peptidase 8 | IC50 | = | 58000.0 | nM | 4.24 | Inhibitory concentration against dipeptidylpeptidase 8 was determined | 15863311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863311 | 10.1016/j.bmcl.2005.03.055 | Dipeptidyl peptidase 4 | 1 |
| 15863311 | 10.1016/j.bmcl.2005.03.055 | Dipeptidyl peptidase 2 | 1 |
| 15863311 | 10.1016/j.bmcl.2005.03.055 | Dipeptidyl peptidase 8 | 1 |
| 15863311 | 10.1016/j.bmcl.2005.03.055 | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine