Compound Detail
CHEMBL1348198
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Basic Information
| ChEMBL ID | CHEMBL1348198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLQFOEOUNIRULR-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
3.23
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.78
IC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.24 | 7.24 | 57.4 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | EC50 | 6.78 | 6.5267 | 166.0 | 3 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | EC50 | 6.08 | 6.08 | 824.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 57.37 | nM | 7.24 | Inhibition of human MAO-B using p-tyramine as substrate assessed as production o... | - |
| Metabotropic glutamate receptor 5 | EC50 | = | 165.96 | nM | 6.78 | Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293... | 21295468 |
| Metabotropic glutamate receptor 5 | EC50 | = | 167.9 | nM | 6.78 | Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293... | 21295468 |
| Nuclear factor NF-kappa-B complex | EC50 | = | 824.0 | nM | 6.08 | PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... | - |
| Metabotropic glutamate receptor 5 | EC50 | = | 950.0 | nM | 6.02 | Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by c... | 23947773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21295468 | 10.1016/j.bmcl.2011.01.027 | Metabotropic glutamate receptor 5 | 2 |
| 23947773 | 10.1021/jm400650w | Metabotropic glutamate receptor 5 | 2 |
| 21295468 | 10.1016/j.bmcl.2011.01.027 | No relevant target | 1 |
| 23947773 | 10.1021/jm400650w | Metabotropic glutamate receptor 7 | 1 |
| 23947773 | 10.1021/jm400650w | Metabotropic glutamate receptor 8 | 1 |
| 23947773 | 10.1021/jm400650w | Metabotropic glutamate receptor 1 | 1 |
| 23947773 | 10.1021/jm400650w | Metabotropic glutamate receptor 6 | 1 |
| 23947773 | 10.1021/jm400650w | Metabotropic glutamate receptor 2 | 1 |
| 23947773 | 10.1021/jm400650w | Metabotropic glutamate receptor 3 | 1 |
| 23947773 | 10.1021/jm400650w | Metabotropic glutamate receptor 4 | 1 |
| - | 10.1039/C5MD00124B | Amine oxidase [flavin-containing] A | 1 |
| - | 10.1039/C5MD00124B | Amine oxidase [flavin-containing] B | 1 |
| - | 10.1039/C5MD00124B | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine