Compound Detail
CHEMBL3735281
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
Basic Information
| ChEMBL ID | CHEMBL3735281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEWSELRSYBADTB-RPVQJOFSSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
1.53
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Prolyl endopeptidase FAP CHEMBL3734641 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 84.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 5.2 | hr | Rattus norvegicus |
| T1/2 | 13.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC su... | 26546218 |
| Prolyl endopeptidase FAP | IC50 | = | 69000.0 | nM | 4.16 | Inhibition of bovine serum FAP | 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 | Canis familiaris | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26546218 | 10.1016/j.bmcl.2015.10.070 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 26546218 | 10.1016/j.bmcl.2015.10.070 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine