Compound Detail
CHEMBL191354
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C[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL191354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDOPFEZNSVTHSH-USHQGOFLSA-N |
| Parent Compound | CHEMBL472124 |
| Active Moiety | CHEMBL472124 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
329.2
MW (Da)
2.45
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 250.0 | nM | 6.6 | Inhibitory concentration against dipeptidylpeptidase IV was determined | 15863311 |
| Dipeptidyl peptidase 2 | IC50 | = | 3600.0 | nM | 5.44 | Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline... | 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