Compound Detail
CHEMBL2206441
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Basic Information
| ChEMBL ID | CHEMBL2206441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWDISXDNMABOAR-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
414.9
MW (Da)
4.87
ALogP
5
HBA
0
HBD
42.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.09
IC50 1 meas. best 7.95
Ki 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 8.09 | 8.09 | 8.2 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.3 | 5.3 | 5005.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 316.0 | ng/g | Rattus norvegicus |
| Fu | 0.01 | - | Rattus norvegicus |
| Fu | 0.01 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | EC50 | = | 8.2 | nM | 8.09 | Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S... | 22992024 |
| Metabotropic glutamate receptor 2 | IC50 | = | 11.2 | nM | 7.95 | Displacement of [3H]JNJ-40068782 from human mGLuR2 expressed in CHO cell membran... | 22992024 |
| Sodium-dependent dopamine transporter | Ki | = | 5005.0 | nM | 5.3 | Binding affinity to DAT | 22992024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22992024 | 10.1021/jm300912k | Unchecked | 7 |
| 22992024 | 10.1021/jm300912k | Liver microsomes | 4 |
| 22992024 | 10.1021/jm300912k | Metabotropic glutamate receptor 2 | 3 |
| 22992024 | 10.1021/jm300912k | Brain | 2 |
| 22992024 | 10.1021/jm300912k | Plasma | 2 |
| 22992024 | 10.1021/jm300912k | Sodium-dependent dopamine transporter | 2 |
| 22992024 | 10.1021/jm300912k | D(1A) dopamine receptor | 2 |
| 22992024 | 10.1021/jm300912k | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine