Compound Detail
CHEMBL3885379
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Basic Information
| ChEMBL ID | CHEMBL3885379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LETPPZNSGLCXSE-GDBMZVCRSA-N |
4
Targets
6
Activities
3
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
421.9
MW (Da)
5.54
ALogP
4
HBA
0
HBD
39.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.85
IC50 2 meas. best 6.42
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 8.85 | 7.565 | 1.4 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | EC50 | 6.05 | 6.05 | 890.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16620.89 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 4100.0 | nM | Rattus norvegicus |
| Fu | 0.002 | - | Homo sapiens |
| Fu | 0.006 | - | Rattus norvegicus |
| Fu | 0.005 | - | Mus musculus |
| Tmax | 2.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]-JNJ-40068782 from human mGlu2 receptor expressed in HEK293 ... | 27914948 |
| Metabotropic glutamate receptor 2 | EC50 | = | 1.4 | nM | 8.85 | Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells... | 27914948 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human ERG by patch clamp method | 27914948 |
| Metabotropic glutamate receptor 2 | EC50 | = | 530.0 | nM | 6.28 | Agonist activity at humanized monkey mGlu2 receptor expressed in HEK293 cells co... | 27914948 |
| Cytochrome P450 2C19 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of recombinant CYP2C19 (unknown origin) | 27914948 |
| Metabotropic glutamate receptor 3 | EC50 | = | 890.0 | nM | 6.05 | Positive allosteric modulation of human mGlu3 receptor expressed in HEK293 cells... | 27914948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27914948 | 10.1016/j.bmc.2016.11.018 | ADMET | 41 |
| 27914948 | 10.1016/j.bmc.2016.11.018 | Metabotropic glutamate receptor 2 | 6 |
| 27914948 | 10.1016/j.bmc.2016.11.018 | Mus musculus | 5 |
| 27914948 | 10.1016/j.bmc.2016.11.018 | Molecular identity unknown | 4 |
| 27914948 | 10.1016/j.bmc.2016.11.018 | Rattus norvegicus | 3 |
| 27914948 | 10.1016/j.bmc.2016.11.018 | Metabotropic glutamate receptor 3 | 2 |
| 27914948 | 10.1016/j.bmc.2016.11.018 | No relevant target | 2 |
| 27914948 | 10.1016/j.bmc.2016.11.018 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27914948 | 10.1016/j.bmc.2016.11.018 | Cytochrome P450 2C19 | 1 |
| 27914948 | 10.1016/j.bmc.2016.11.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine