Compound Detail
CHEMBL4104464
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O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC1
Basic Information
| ChEMBL ID | CHEMBL4104464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCIXFRYGPQRGRB-XMSQKQJNSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.0
MW (Da)
4.37
ALogP
5
HBA
0
HBD
58.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.7
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-dependent insulinotropic receptor CHEMBL5652 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Glucose-dependent insulinotropic receptor CHEMBL5263 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 | = | 0.4 | nM | 9.4 | Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 a... | 28185720 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human ERG | 28185720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Glucose-dependent insulinotropic receptor | 4 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | No relevant target | 1 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28185720 | 10.1016/j.bmcl.2017.01.091 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine