Compound Detail
CHEMBL233360
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N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL233360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNKRZILQBKJWDS-WMFXKJRFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
3.19
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.68 | 7.68 | 21.0 | 2 |
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of DPP4 | 17502141 |
| Dipeptidyl peptidase 4 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of dipeptidyl peptidase 4 (unknown origin) | - |
| Prolyl endopeptidase FAP | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of FAP | 17502141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17502141 | 10.1016/j.bmcl.2007.04.106 | Dipeptidyl peptidase 4 | 1 |
| 17502141 | 10.1016/j.bmcl.2007.04.106 | Dipeptidyl peptidase 8 | 1 |
| 17502141 | 10.1016/j.bmcl.2007.04.106 | Dipeptidyl peptidase 9 | 1 |
| 17502141 | 10.1016/j.bmcl.2007.04.106 | Dipeptidyl peptidase 2 | 1 |
| 17502141 | 10.1016/j.bmcl.2007.04.106 | Prolyl endopeptidase FAP | 1 |
| - | 10.1007/s00044-012-0455-6 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine