Compound Detail
CHEMBL3735433
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N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)Cc4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
Basic Information
| ChEMBL ID | CHEMBL3735433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHDVTPZUIWTUEC-MFMILTCTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
2.20
ALogP
7
HBA
3
HBD
126.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | 4.22 | 4.22 | 60000.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
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 | = | 60000.0 | nM | 4.22 | Inhibition of bovine serum FAP | 26546218 |
| Dipeptidyl peptidase 2 | IC50 | = | 88000.0 | nM | 4.06 | Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-... | 26546218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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