Compound Detail
CHEMBL4111330
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Basic Information
| ChEMBL ID | CHEMBL4111330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOQYBHVHTCKDIZ-OAQYLSRUSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
3.51
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Ki 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | Ki | 8.85 | 8.85 | 1.4 | 2 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.12 | - | Mus musculus |
| Fu | 0.11 | - | Rattus norvegicus |
| Fu | 0.1 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 1.4 | nM | 8.85 | Radioligand Binding Assay: To perform the competition binding assay, thawed memb... | - |
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 1.4 | nM | 8.85 | Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebr... | 29795762 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 4.2 | nM | 8.38 | Negative allosteric modulation of human GluN2B receptor expressed in Xenopus lae... | 29795762 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of human ERG expressed in HEK293 cells assessed as reduction in peak ... | 29795762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29795762 | 10.1021/acsmedchemlett.8b00080 | Mus musculus | 6 |
| 29795762 | 10.1021/acsmedchemlett.8b00080 | ADMET | 6 |
| 29795762 | 10.1021/acsmedchemlett.8b00080 | Glutamate receptor ionotropic, NMDA 2B | 2 |
| 29795762 | 10.1021/acsmedchemlett.8b00080 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29795762 | 10.1021/acsmedchemlett.8b00080 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine