Compound Detail
CHEMBL475655
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Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cncc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL475655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNUKWALOSWLURG-PKLMIRHRSA-N |
| Parent Compound | CHEMBL1186739 |
| Active Moiety | CHEMBL1186739 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
1.83
ALogP
5
HBA
2
HBD
116.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 7.0 | 7.0 | 99.4 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.74 | 4.74 | 18197.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of DPP4 | 18996694 |
| Dipeptidyl peptidase 2 | IC50 | = | 99.43 | nM | 7.0 | Inhibition of DPP2 | 18996694 |
| Dipeptidyl peptidase 8 | IC50 | = | 18197.0 | nM | 4.74 | Inhibition of DPP8 | 18996694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18996694 | 10.1016/j.bmcl.2008.10.076 | Cytochrome P450 3A4 | 1 |
| 18996694 | 10.1016/j.bmcl.2008.10.076 | Dipeptidyl peptidase 4 | 1 |
| 18996694 | 10.1016/j.bmcl.2008.10.076 | Dipeptidyl peptidase 2 | 1 |
| 18996694 | 10.1016/j.bmcl.2008.10.076 | Dipeptidyl peptidase 8 | 1 |
Data from ChEMBL 36 via Core Engine