Compound Detail
CHEMBL1683089
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CC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)s1
Basic Information
| ChEMBL ID | CHEMBL1683089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRLHTCYEDPONCO-LSBZLQRGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
3.44
ALogP
6
HBA
2
HBD
105.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of DPP4 | 21320777 |
| Dipeptidyl peptidase 2 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of QPP | 21320777 |
| Dipeptidyl peptidase 9 | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of DPP9 | 21320777 |
| Dipeptidyl peptidase 8 | IC50 | = | 62000.0 | nM | 4.21 | Inhibition of DPP8 | 21320777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 4 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 2 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 8 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Dipeptidyl peptidase 9 | 1 |
| 21320777 | 10.1016/j.bmcl.2010.12.060 | Prolyl endopeptidase FAP | 1 |
Data from ChEMBL 36 via Core Engine