Compound Detail
CHEMBL235199
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CN(C)C(=O)[C@@H]([C@H]1CC[C@H](C2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
Basic Information
| ChEMBL ID | CHEMBL235199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWSSLJBOFVYJKZ-JVLJSLFSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
1.55
ALogP
6
HBA
1
HBD
97.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.42 | 7.17 | 38.0 | 2 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of human DPP4 | 17851076 |
| Dipeptidyl peptidase 4 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human DPP4 in presence of 50 % human serum | 17851076 |
| Dipeptidyl peptidase 8 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of human DPP8 | 17851076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Dipeptidyl peptidase 4 | 2 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Dipeptidyl peptidase 8 | 1 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine