Compound Detail
CHEMBL5202745
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COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL5202745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAUBXPJKRZBEGW-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
589.6
MW (Da)
4.70
ALogP
8
HBA
1
HBD
92.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Excitatory amino acid transporter 2 CHEMBL4973 | EC50 | 9.52 | 9.205 | 0.3 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 86.0 | hr.ng/g | Mus musculus |
| AUC | 1339.0 | hr.ng/g | Mus musculus |
| Cmax | 50.88 | nM | Mus musculus |
| Cmax | 1216.04 | nM | Mus musculus |
| T1/2 | 3.5 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Excitatory amino acid transporter 2 | EC50 | = | 0.3 | nM | 9.52 | Activation of human EAAT2 expressed in rat Astrocytes assessed as glutamate upta... | 36262387 |
| Excitatory amino acid transporter 2 | EC50 | = | 0.8 | nM | 9.1 | Activation of human EAAT2 overexpressed in MDCK cells assessed as glutamate reup... | 36262387 |
| Excitatory amino acid transporter 2 | EC50 | = | 0.8 | nM | 9.1 | Activation of human EAAT2 expressed in COS cells assessed as glutamate uptake | 36262387 |
| Excitatory amino acid transporter 2 | EC50 | = | 0.8 | nM | 9.1 | Positive allosteric modulation of EAAT2 (unknown origin) transfected in African ... | 38626917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36262387 | 10.1021/acsmedchemlett.2c00304 | ADMET | 8 |
| 36262387 | 10.1021/acsmedchemlett.2c00304 | Excitatory amino acid transporter 2 | 3 |
| 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine