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Compound Detail

CHEMBL3594112

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C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3594112
Phase Preclinical
Structure Type MOL
InChI Key BDSXXJFSNJFFJG-NFPPDZCFSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.7
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H39NO4S
MW 449.66

Activity Summary

IC50 7 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ionotropic glutamate receptor NMDA 1/2C
CHEMBL3038504
 IC50 6.4 6.4 400.0 1
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038505
 IC50 6.3 6.3 500.0 1
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 6.22 6.22 600.0 1
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 IC50 6.22 6.22 600.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.47 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ionotropic glutamate receptor NMDA 1/2C IC50 = 400.0 nM 6.4 Inhibition of recombinant GluN1/GluN2C receptor (unknown origin) expressed in HE... 26171651
Ionotropic glutamate receptor NMDA 1/2D IC50 = 500.0 nM 6.3 Inhibition of recombinant GluN1/GluN2D receptor (unknown origin) expressed in HE... 26171651
Glutamate NMDA receptor; GRIN1/GRIN2A IC50 = 600.0 nM 6.22 Inhibition of recombinant GluN1/GluN2A receptor (unknown origin) expressed in HE... 26171651
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 600.0 nM 6.22 Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HE... 26171651
Glutamate NMDA receptor IC50 = 900.0 nM 6.05 Inhibition of NMDA receptor in rat hippocampal neurons assessed as inhibition of... 26171651
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of GABA receptor in rat hippocampal neurons assessed as inhibition of... 26171651
Unchecked IC50 = 9500.0 nM 5.02 Inhibition of AMPA receptor in rat hippocampal neurons assessed as inhibition of... 26171651

Literature References

PubMed DOI Target Context # Activities
26171651 10.1021/acs.jmedchem.5b00570 Unchecked 2
26171651 10.1021/acs.jmedchem.5b00570 Glutamate NMDA receptor 1
26171651 10.1021/acs.jmedchem.5b00570 Ionotropic glutamate receptor NMDA 1/2D 1
26171651 10.1021/acs.jmedchem.5b00570 Ionotropic glutamate receptor NMDA 1/2C 1
26171651 10.1021/acs.jmedchem.5b00570 Glutamate NMDA receptor; GRIN1/GRIN2A 1
26171651 10.1021/acs.jmedchem.5b00570 Glutamate NMDA receptor; GRIN1/GRIN2B 1

Data from ChEMBL 36 via Core Engine