Compound Detail
CHEMBL3736085
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N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
Basic Information
| ChEMBL ID | CHEMBL3736085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWEJERVWWLOAPT-MFMILTCTSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
2.45
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.15 | 8.975 | 0.7 | 2 |
| Prolyl endopeptidase FAP CHEMBL3734641 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of DPP-4 (unknown origin) | 34428715 |
| Dipeptidyl peptidase 4 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC su... | 26546218 |
| Prolyl endopeptidase FAP | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of bovine serum FAP | 26546218 |
| Dipeptidyl peptidase 2 | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-... | 26546218 |
| Dipeptidyl peptidase 8 | IC50 | = | 60000.0 | nM | 4.22 | 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 | Rattus norvegicus | 4 |
| 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 |
| 34428715 | 10.1016/j.bmc.2021.116354 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine