Compound Detail
CHEMBL2147070
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Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2ccc(C(=O)O)cc21
Basic Information
| ChEMBL ID | CHEMBL2147070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAVGMVFHWIYGKG-PKLMIRHRSA-N |
| Parent Compound | CHEMBL2220123 |
| Active Moiety | CHEMBL2220123 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
483.9
MW (Da)
3.35
ALogP
7
HBA
2
HBD
106.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.32 | 9.32 | 0.5 | 1 |
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.48 | nM | 9.32 | Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetri... | 22938786 |
| Prolyl endopeptidase FAP | IC50 | = | 30600.0 | nM | 4.51 | Inhibition of FAPalpha | 22938786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22938786 | 10.1016/j.bmc.2012.07.046 | Dipeptidyl peptidase 4 | 3 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Unchecked | 3 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Hepatocyte | 2 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Dipeptidyl peptidase 8 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Dipeptidyl peptidase 9 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Prolyl endopeptidase FAP | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Dipeptidyl peptidase 2 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Cytochrome P450 1A2 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Cytochrome P450 2A6 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Cytochrome P450 2C8 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Cytochrome P450 2C9 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Cytochrome P450 2D6 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Cytochrome P450 3A4 | 1 |
| 22938786 | 10.1016/j.bmc.2012.07.046 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine