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Compound Detail

CHEMBL436521

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CS(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436521
Phase Preclinical
Structure Type MOL
InChI Key WAUCNDQNILDAKL-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.39
ALogP
4
HBA
2
HBD
78.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4O2S
MW 398.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 8.85
Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 Ki 9.0 9.0 1.0 2
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 8.85 8.29 1.4 3
Glutamate receptor ionotropic, NMDA 2B
CHEMBL311
 IC50 8.46 8.33 3.5 3
Glutamate NMDA receptor
CHEMBL1907608
 IC50 8.07 8.07 8.6 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; GRIN1/GRIN2B Ki = 0.99 nM 9.0 Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)ci... 15056006
Glutamate NMDA receptor; GRIN1/GRIN2B Ki = 0.99 nM 9.0 Binding affinity to NR1/NR2B receptor 21453995
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 1.4 nM 8.85 Antagonist activity at human NR1a/NR2B receptor expressed in mouse fibroblast LM... 21453995
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 1.9 nM 8.72 In vitro inhibition of Glu/Gly stimulated [Ca2+] influx in LtK-cells expressing ... 15056006
Glutamate receptor ionotropic, NMDA 2B IC50 = 3.5 nM 8.46 Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane 16782335
Glutamate receptor ionotropic, NMDA 2B IC50 = 3.5 nM 8.46 Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain 17290978
Glutamate NMDA receptor IC50 = 8.6 nM 8.07 Inhibition of NMDA-evoked increase in intracellular calcium ion in rat cortical ... 16782335
Glutamate receptor ionotropic, NMDA 2B IC50 = 8.6 nM 8.07 Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assess... 17290978
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 50.29 nM 7.3 Antagonist activity against NR1a/NR2B receptor transfected in human HEK293 cells... 21453995
Adrenergic receptor alpha-1 IC50 = 1500.0 nM 5.82 In vitro inhibitory activity against alpha-1 adrenergic receptor binding to rat ... 15056006

Literature References

PubMed DOI Target Context # Activities
21453995 10.1016/j.ejmech.2011.03.013 Glutamate NMDA receptor; GRIN1/GRIN2B 3
15056006 10.1021/jm030483s Glutamate NMDA receptor; GRIN1/GRIN2B 2
17290978 10.1021/jm060420k Glutamate receptor ionotropic, NMDA 2B 2
15056006 10.1021/jm030483s Voltage-gated inwardly rectifying potassium channel KCNH2 1
15056006 10.1021/jm030483s Adrenergic receptor alpha-1 1
16782335 10.1016/j.bmcl.2006.06.002 Glutamate receptor ionotropic, NMDA 2B 1
16782335 10.1016/j.bmcl.2006.06.002 Glutamate NMDA receptor 1
21453995 10.1016/j.ejmech.2011.03.013 Glutamate NMDA receptor; GRIN1/GRIN2A 1

Data from ChEMBL 36 via Core Engine