Compound Detail
CHEMBL4168668
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4168668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMRIPGPHKZAYRU-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
357.3
MW (Da)
4.32
ALogP
4
HBA
0
HBD
39.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.22
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 7 CHEMBL3777 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Metabotropic glutamate receptor 7 CHEMBL3879 | EC50 | 6.22 | 6.22 | 600.0 | 2 |
| Metabotropic glutamate receptor 8 CHEMBL2718 | EC50 | 5.54 | 5.54 | 2884.0 | 2 |
| Metabotropic glutamate receptor 8 CHEMBL3228 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.06 | 5.06 | 8670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.046 | - | Rattus norvegicus |
| Fu | 0.016 | - | Homo sapiens |
| Fu | 0.014 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 7 | EC50 | = | 600.0 | nM | 6.22 | Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-e... | 29057060 |
| Metabotropic glutamate receptor 7 | EC50 | = | 602.56 | nM | 6.22 | Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-e... | 29057060 |
| Metabotropic glutamate receptor 7 | EC50 | = | 600.0 | nM | 6.22 | Agonist activity at mGlu7 (unknown origin) | 30881607 |
| Metabotropic glutamate receptor 8 | EC50 | = | 2900.0 | nM | 5.54 | Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-e... | 29057060 |
| Metabotropic glutamate receptor 8 | EC50 | = | 2884.03 | nM | 5.54 | Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-e... | 29057060 |
| Metabotropic glutamate receptor 8 | EC50 | = | 2900.0 | nM | 5.54 | Agonist activity at mGlu8 (unknown origin) | 30881607 |
| Cytochrome P450 1A2 | IC50 | = | 8670.0 | nM | 5.06 | Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... | 29057060 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29057060 | 10.1021/acsmedchemlett.7b00317 | ADMET | 5 |
| 29057060 | 10.1021/acsmedchemlett.7b00317 | Metabotropic glutamate receptor 7 | 3 |
| 29057060 | 10.1021/acsmedchemlett.7b00317 | Metabotropic glutamate receptor 8 | 3 |
| 29057060 | 10.1021/acsmedchemlett.7b00317 | Metabotropic glutamate receptor 4 | 3 |
| 29057060 | 10.1021/acsmedchemlett.7b00317 | Cytochrome P450 1A2 | 1 |
| 29057060 | 10.1021/acsmedchemlett.7b00317 | Cytochrome P450 2C9 | 1 |
| 29057060 | 10.1021/acsmedchemlett.7b00317 | Cytochrome P450 2D6 | 1 |
| 29057060 | 10.1021/acsmedchemlett.7b00317 | Cytochrome P450 3A4 | 1 |
| 30881607 | 10.1039/C8MD00524A | Metabotropic glutamate receptor 7 | 1 |
| 30881607 | 10.1039/C8MD00524A | Metabotropic glutamate receptor 4 | 1 |
| 30881607 | 10.1039/C8MD00524A | Metabotropic glutamate receptor 8 | 1 |
Data from ChEMBL 36 via Core Engine