Compound Detail
CHEMBL1682819
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Basic Information
| ChEMBL ID | CHEMBL1682819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQSKQOBQOSSMQQ-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
3.37
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.07
EC50 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.07 | 8.0133 | 8.6 | 3 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | EC50 | 6.11 | 6.11 | 776.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 8.6 | nM | 8.07 | Inhibition of MAOB (unknown origin) | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 8.62 | nM | 8.06 | Inhibition of human MAO-B using p-tyramine as substrate assessed as production o... | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 12.34 | nM | 7.91 | Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as ... | 27692996 |
| Metabotropic glutamate receptor 5 | EC50 | = | 776.25 | nM | 6.11 | Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293... | 21295468 |
| Metabotropic glutamate receptor 5 | EC50 | = | 776.2 | nM | 6.11 | Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293... | 21295468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27692996 | 10.1016/j.bmc.2016.09.050 | PC-12 | 39 |
| - | 10.1039/C5MD00124B | Amine oxidase [flavin-containing] B | 8 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | NON-PROTEIN TARGET | 6 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Mus musculus | 4 |
| 21295468 | 10.1016/j.bmcl.2011.01.027 | Metabotropic glutamate receptor 5 | 2 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Rattus norvegicus | 2 |
| 21295468 | 10.1016/j.bmcl.2011.01.027 | No relevant target | 1 |
| - | 10.1039/C5MD00124B | Amine oxidase [flavin-containing] A | 1 |
| - | 10.1039/C5MD00124B | Unchecked | 1 |
| - | 10.1039/C5MD00124B | SH-SY5Y | 1 |
| - | 10.1039/C5MD00357A | Amine oxidase [flavin-containing] B | 1 |
| - | 10.1039/C5MD00357A | Amine oxidase [flavin-containing] A | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Amine oxidase [flavin-containing] B | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Amine oxidase [flavin-containing] A | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Unchecked | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine