Compound Detail
CHEMBL2425064
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CC1(C)c2nc(C3CC3)ncc2CN1[C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1
Basic Information
| ChEMBL ID | CHEMBL2425064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCITVLSDPCXRRL-AYOQOUSVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.54
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human DPP4 | 23972441 |
| Dipeptidyl peptidase 2 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of QPP (unknown origin) | 23972441 |
| Prolyl endopeptidase FAP | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of human FAP | 23972441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23972441 | 10.1016/j.bmcl.2013.07.061 | Dipeptidyl peptidase 8 | 1 |
| 23972441 | 10.1016/j.bmcl.2013.07.061 | Prolyl endopeptidase FAP | 1 |
| 23972441 | 10.1016/j.bmcl.2013.07.061 | Dipeptidyl peptidase 2 | 1 |
| 23972441 | 10.1016/j.bmcl.2013.07.061 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine