Compound Detail
CHEMBL3112968
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NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3112968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBODCTVRQGLZFY-QBNMFFNISA-N |
5
Targets
5
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
478.9
MW (Da)
4.86
ALogP
4
HBA
1
HBD
72.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3787.54 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 43.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1900.0 | nM | Rattus norvegicus |
| F | 78.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| Tmax | 3.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant DPP4 (39 to 766) | 24439847 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human ERG by dofetilide binding assay | 24439847 |
| Dipeptidyl peptidase 9 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of human recombinant DPP9 | 24439847 |
| Dipeptidyl peptidase 8 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human recombinant DPP8 | 24439847 |
| Cytochrome P450 2D6 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CYP2D6 (unknown origin) | 24439847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Rattus norvegicus | 7 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Unchecked | 2 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Caco-2 | 2 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Liver microsome | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Cytochrome P450 2D6 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Dipeptidyl peptidase 8 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Dipeptidyl peptidase 9 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine