Compound Detail
CHEMBL3736067
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N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4cccc(C(F)(F)F)c4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
Basic Information
| ChEMBL ID | CHEMBL3736067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HECNNSAYFGDCAE-QGCDCVKKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
3.59
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC su... | 26546218 |
| Dipeptidyl peptidase 8 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cell... | 26546218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26546218 | 10.1016/j.bmcl.2015.10.070 | Unchecked | 3 |
| 26546218 | 10.1016/j.bmcl.2015.10.070 | Dipeptidyl peptidase 2 | 1 |
| 26546218 | 10.1016/j.bmcl.2015.10.070 | Dipeptidyl peptidase 8 | 1 |
| 26546218 | 10.1016/j.bmcl.2015.10.070 | Prolyl endopeptidase FAP | 1 |
| 26546218 | 10.1016/j.bmcl.2015.10.070 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine