Compound Detail
CHEMBL5178416
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COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL5178416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVWPOIUAPXDLMB-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
3.81
ALogP
8
HBA
1
HBD
92.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.59
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Excitatory amino acid transporter 2 CHEMBL4973 | EC50 | 9.59 | 9.4425 | 0.3 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.02333 | hr | Mus musculus |
| T1/2 | 0.09167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Excitatory amino acid transporter 2 | EC50 | = | 0.26 | nM | 9.59 | Activation of human EAAT2 overexpressed in MDCK cells assessed as glutamate reup... | 36262387 |
| Excitatory amino acid transporter 2 | EC50 | = | 0.26 | nM | 9.59 | Activation of human EAAT2 expressed in COS cells assessed as glutamate uptake | 36262387 |
| Excitatory amino acid transporter 2 | EC50 | = | 0.26 | nM | 9.59 | Positive allosteric modulation of EAAT2 (unknown origin) transfected in African ... | 38626917 |
| Excitatory amino acid transporter 2 | EC50 | = | 1.0 | nM | 9.0 | Activation of human EAAT2 expressed in rat Astrocytes assessed as glutamate upta... | 36262387 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1700.0 | nM | 5.77 | Binding affinity to human ERG expressed in T-REx-293 cells incubated for 2 to 6 ... | 38626917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36262387 | 10.1021/acsmedchemlett.2c00304 | Excitatory amino acid transporter 2 | 3 |
| 38626917 | 10.1021/acs.jmedchem.3c01909 | No relevant target | 2 |
| 38626917 | 10.1021/acs.jmedchem.3c01909 | ADMET | 2 |
| 36262387 | 10.1021/acsmedchemlett.2c00304 | No relevant target | 1 |
| 38626917 | 10.1021/acs.jmedchem.3c01909 | Excitatory amino acid transporter 2 | 1 |
| 38626917 | 10.1021/acs.jmedchem.3c01909 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine