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Compound Detail

CHEMBL219631

BESONPRODIL
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O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219631
Name BESONPRODIL
Phase Preclinical
Structure Type MOL
InChI Key FCBQJNCAKZSIAH-UHFFFAOYSA-N

Known Names

Besonprodil CI-1041 CO 200461 CO-200461 PD 0196860 PD-0196860
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
6
Known Names

Molecular Properties

402.5
MW (Da)
3.32
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -dil
USAN Year 2002

Extended Properties

Molecular Formula C21H23FN2O3S
MW 402.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 8 meas. best 8.4
Ki 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 8.4 8.4 4.0 2
Glutamate receptor ionotropic, NMDA 2B
CHEMBL311
 IC50 8.4 8.3267 4.0 3
Glutamate NMDA receptor
CHEMBL1907608
 IC50 8.18 8.18 6.6 1
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 8.1 8.1 8.0 2
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 Ki 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate [NMDA] receptor IC50 = 4.0 nM 8.4 Inhibition of [3H]Ro-256981 binding to N-methyl-D-aspartate glutamate receptor 14552795
Glutamate [NMDA] receptor IC50 = 4.0 nM 8.4 Inhibition of [3H]-Ro-25-6981 binding to NMDA receptor 15225705
Glutamate receptor ionotropic, NMDA 2B IC50 = 4.0 nM 8.4 Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane 16782335
Glutamate receptor ionotropic, NMDA 2B IC50 = 4.0 nM 8.4 Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain 17290978
Glutamate NMDA receptor IC50 = 6.6 nM 8.18 Inhibition of NMDA-evoked increase in intracellular calcium ion in rat cortical ... 16782335
Glutamate receptor ionotropic, NMDA 2B IC50 = 6.6 nM 8.18 Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assess... 17290978
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 8.0 nM 8.1 Inhibition of N-methyl-D-aspartate glutamate receptor-evoked increase of intrace... 14552795
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 8.0 nM 8.1 Inhibition of NMDA-evoked increased intracellular [Ca2+] in cells expressing NR1... 15225705
Glutamate receptor ionotropic, NMDA 2B Ki = 30.0 nM 7.52 Binding affinity to GluN2B (unknown origin) 27061977

Literature References

PubMed DOI Target Context # Activities
17290978 10.1021/jm060420k Glutamate receptor ionotropic, NMDA 2B 2
14552795 10.1016/s0960-894x(03)00708-x Glutamate [NMDA] receptor 1
14552795 10.1016/s0960-894x(03)00708-x Glutamate NMDA receptor; GRIN1/GRIN2B 1
15225705 10.1016/j.bmcl.2004.05.053 Glutamate [NMDA] receptor 1
15225705 10.1016/j.bmcl.2004.05.053 Glutamate NMDA receptor; GRIN1/GRIN2B 1
15225705 10.1016/j.bmcl.2004.05.053 Mus musculus 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
17290978 10.1021/jm060420k Mus musculus 1
27061977 10.1016/j.ejmech.2016.03.065 Glutamate receptor ionotropic, NMDA 2B 1

Data from ChEMBL 36 via Core Engine