Compound Detail
CHEMBL3734828
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CCS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
Basic Information
| ChEMBL ID | CHEMBL3734828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBSSUNQRJYADJR-XQAQDONZSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
1.62
ALogP
6
HBA
3
HBD
113.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Prolyl endopeptidase FAP CHEMBL3734641 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.05 | 4.05 | 89000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC su... | 26546218 |
| Prolyl endopeptidase FAP | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of bovine serum FAP | 26546218 |
| Dipeptidyl peptidase 2 | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-... | 26546218 |
| Dipeptidyl peptidase 8 | IC50 | = | 89000.0 | nM | 4.05 | 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 | Dipeptidyl peptidase 4 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine