Compound Detail
CHEMBL4165248
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Basic Information
| ChEMBL ID | CHEMBL4165248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMTAUAIINILRPR-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
339.3
MW (Da)
4.18
ALogP
4
HBA
0
HBD
39.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.82
IC50 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Metabotropic glutamate receptor 7 CHEMBL3879 | EC50 | 5.82 | 5.82 | 1500.0 | 2 |
| Metabotropic glutamate receptor 8 CHEMBL2718 | EC50 | 5.7 | 5.695 | 2000.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.03 | - | Rattus norvegicus |
| Fu | 0.013 | - | Homo sapiens |
| Fu | 0.012 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... | 29057060 |
| Metabotropic glutamate receptor 7 | EC50 | = | 1500.0 | nM | 5.82 | Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-e... | 29057060 |
| Metabotropic glutamate receptor 7 | EC50 | = | 1513.56 | nM | 5.82 | Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-e... | 29057060 |
| Metabotropic glutamate receptor 8 | EC50 | = | 2000.0 | nM | 5.7 | Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-e... | 29057060 |
| Metabotropic glutamate receptor 8 | EC50 | = | 2041.74 | nM | 5.69 | Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-e... | 29057060 |
| Cytochrome P450 2C9 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of CYP2C9 in human liver microsomes using diclofenac 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 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine