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Compound Detail

CHEMBL4572997

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C=C(CCC(C)C)c1ccc2cc(C(=O)O)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572997
Phase Preclinical
Structure Type MOL
InChI Key SASGHSINEYOERP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
4.99
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20O2
MW 268.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.33

Activity Summary

EC50 4 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 EC50 4.58 4.58 26100.0 1
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 EC50 4.14 4.14 72300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 26100.0 nM 4.58 Positive allosteric modulation of rat GluN1/GluN2C expressed in Xenopus laevis o... 30622023
Ionotropic glutamate receptor NMDA 1/2D EC50 = 72300.0 nM 4.14 Positive allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis o... 30622023

Literature References

PubMed DOI Target Context # Activities
30622023 10.1016/j.ejmech.2018.12.054 Glutamate receptor ionotropic, NMDA 2A 3
30622023 10.1016/j.ejmech.2018.12.054 Glutamate receptor ionotropic, NMDA 2B 3
30622023 10.1016/j.ejmech.2018.12.054 Glutamate receptor ionotropic, NMDA 2C 3
30622023 10.1016/j.ejmech.2018.12.054 Glutamate receptor ionotropic, NMDA 2D 3
30622023 10.1016/j.ejmech.2018.12.054 Glutamate NMDA receptor; Grin1/Grin2a 1
30622023 10.1016/j.ejmech.2018.12.054 Glutamate NMDA receptor; Grin1/Grin2b 1
30622023 10.1016/j.ejmech.2018.12.054 Glutamate NMDA receptor; Grin1/Grin2c 1
30622023 10.1016/j.ejmech.2018.12.054 Ionotropic glutamate receptor NMDA 1/2D 1
30622023 10.1016/j.ejmech.2018.12.054 No relevant target 1

Data from ChEMBL 36 via Core Engine