Compound Detail
CHEMBL4526512
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 | CHEMBL4526512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKJPMNDKQPARAT-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
307.3
MW (Da)
4.19
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.04
Ki 2 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | Ki | 6.93 | 6.93 | 117.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 5.3 | 5.3 | 5012.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 91.0 | nM | 7.04 | Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in C... | 30891123 |
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 117.0 | nM | 6.93 | Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo... | 30891123 |
| Cytochrome P450 2C19 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of CYP2C19 in human liver microsomes | 30891123 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 900.0 | nM | 6.05 | Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 ce... | 30891123 |
| Cytochrome P450 1A2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of CYP1A2 in human liver microsomes | 30891123 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 5012.0 | nM | 5.3 | Inhibition of Specific Binding to the Rat NR1/NR2B Receptor: The assay depends o... | - |
| Cytochrome P450 2C9 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of CYP2C9 in human liver microsomes | 30891123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30891123 | 10.1021/acsmedchemlett.8b00542 | ADMET | 3 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 1A2 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 2C19 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Cytochrome P450 2C9 | 1 |
| 30891123 | 10.1021/acsmedchemlett.8b00542 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine