Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL460700

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
COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460700
Phase Preclinical
Structure Type MOL
InChI Key XUSIDXWGJKBKNQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.91
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O4
MW 402.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Excitatory amino acid transporter 1
CHEMBL3085
 IC50 4.3 4.3 50118.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Excitatory amino acid transporter 1 IC50 = 50118.72 nM 4.3 Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells 19161278

Literature References

PubMed DOI Target Context # Activities
19161278 10.1021/jm8013458 Excitatory amino acid transporter 1 2
19161278 10.1021/jm8013458 Excitatory amino acid transporter 2 2
19161278 10.1021/jm8013458 Excitatory amino acid transporter 3 2

Data from ChEMBL 36 via Core Engine