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Compound Detail

CHEMBL4790691

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Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790691
Phase Preclinical
Structure Type MOL
InChI Key ZWFTYWHNQILZJM-UKOKCHKQSA-N
Parent Compound CHEMBL4803788
Active Moiety CHEMBL4803788
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

576.5
MW (Da)
4.25
ALogP
7
HBA
3
HBD
148.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24F6N2O9S
MW 690.57
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.63

Activity Summary

IC50 8 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Excitatory amino acid transporter 2
CHEMBL4973
 IC50 6.51 6.51 309.0 2
Excitatory amino acid transporter 1
CHEMBL3085
 IC50 6.43 6.43 370.0 2
Excitatory amino acid transporter 4
CHEMBL3700
 IC50 5.8 5.8 1584.9 2
Excitatory amino acid transporter 3
CHEMBL2721
 IC50 5.12 5.12 7585.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Excitatory amino acid transporter 2 IC50 = 310.0 nM 6.51 Inhibition of human EAAT2 transfected in HEK293 cells assessed as inhibition of ... 33214831
Excitatory amino acid transporter 2 IC50 = 309.03 nM 6.51 Inhibition of human EAAT2 transfected in HEK293 cells assessed as inhibition of ... 33214831
Excitatory amino acid transporter 1 IC50 = 370.0 nM 6.43 Inhibition of human EAAT1 transfected in HEK293 cells assessed as inhibition of ... 33214831
Excitatory amino acid transporter 1 IC50 = 371.54 nM 6.43 Inhibition of human EAAT1 transfected in HEK293 cells assessed as inhibition of ... 33214831
Excitatory amino acid transporter 4 IC50 = 1600.0 nM 5.8 Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition... 33214831
Excitatory amino acid transporter 4 IC50 = 1584.89 nM 5.8 Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition... 33214831
Excitatory amino acid transporter 3 IC50 = 7600.0 nM 5.12 Inhibition of human EAAT3 transfected in HEK293 cells assessed as inhibition of ... 33214831
Excitatory amino acid transporter 3 IC50 = 7585.78 nM 5.12 Inhibition of human EAAT3 transfected in HEK293 cells assessed as inhibition of ... 33214831

Literature References

PubMed DOI Target Context # Activities
33214831 10.1021/acsmedchemlett.0c00342 Unchecked 4
33214831 10.1021/acsmedchemlett.0c00342 Excitatory amino acid transporter 4 2
33214831 10.1021/acsmedchemlett.0c00342 Excitatory amino acid transporter 1 2
33214831 10.1021/acsmedchemlett.0c00342 Excitatory amino acid transporter 2 2
33214831 10.1021/acsmedchemlett.0c00342 Excitatory amino acid transporter 3 2

Data from ChEMBL 36 via Core Engine