Compound Detail
CHEMBL4093284
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COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1
Basic Information
| ChEMBL ID | CHEMBL4093284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWNGDOXELSIKNT-IFMALSPDSA-N |
4
Targets
5
Activities
2
Assay Types
22
PK Parameters
14
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.00
ALogP
6
HBA
0
HBD
67.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.0
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 10.0 | 10.0 | 0.1 | 1 |
| Glucose-dependent insulinotropic receptor CHEMBL5652 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Glucose-dependent insulinotropic receptor CHEMBL5263 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.04 | 4.98 | 9100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 189.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 39.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 44.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 39.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 14.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 430.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 80.0 | % | Rattus norvegicus |
| F | 55.0 | % | Canis lupus familiaris |
| F | 44.0 | % | Macaca mulatta |
| Fu | 0.067 | - | Rattus norvegicus |
| Fu | 0.055 | - | Canis lupus familiaris |
| Fu | 0.08 | - | Macaca mulatta |
| Fu | 0.038 | - | Homo sapiens |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 29.0 | hr | Canis lupus familiaris |
| T1/2 | 7.6 | hr | Macaca mulatta |
| Vd | 4.8 | L.kg-1 | Rattus norvegicus |
| Vd | 4.3 | L.kg-1 | Canis lupus familiaris |
| Vd | 3.5 | L.kg-1 | Macaca mulatta |
| Vd | 72.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 0.1 | nM | 10.0 | Agonist activity at rhesus monkey GPR119 | 28185720 |
| Glucose-dependent insulinotropic receptor | EC50 | = | 0.2 | nM | 9.7 | Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase ... | 28185720 |
| Glucose-dependent insulinotropic receptor | EC50 | = | 0.8 | nM | 9.1 | Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 a... | 28185720 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of human ERG | 28185720 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human ERG by PatchXpress method | 28185720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Rattus norvegicus | 6 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Glucose-dependent insulinotropic receptor | 4 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Plasma | 4 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Canis familiaris | 4 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Rhesus monkey | 4 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | No relevant target | 3 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Liver | 3 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | ADMET | 2 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Mus musculus | 2 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Cytochrome P450 3A4 | 1 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Blood | 1 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine