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Compound Detail

CHEMBL341805

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CCN1CCc2c(sc3ccccc23)C(c2cccc([N+](=O)[O-])c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341805
Phase Preclinical
Structure Type MOL
InChI Key KUJMJVJTQWVBSI-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
4.82
ALogP
4
HBA
0
HBD
46.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O2S
MW 352.46
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.6 6.6 250.0 1
D(3) dopamine receptor
CHEMBL3138
 IC50 6.22 6.22 600.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.96 5.96 1100.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 5.51 5.51 3100.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 5.51 5.51 3100.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 5.3 5.3 5000.0 1
Kappa-type opioid receptor
CHEMBL3614
 IC50 4.79 4.79 16200.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 250.0 nM 6.6 relative affinity against dopamine transporter using WIN-35428 as radioligand 9804688
D(3) dopamine receptor IC50 = 600.0 nM 6.22 relative affinity against Dopamine receptor D3 in ventral striatum using [3H](+)... 9804688
Sodium-dependent serotonin transporter IC50 = 1100.0 nM 5.96 relative affinity against serotonin transporter using RTI-55 as radioligand 9804688
D(2) dopamine receptor IC50 = 3100.0 nM 5.51 relative affinity against Dopamine receptor D2 in striatum using [3H]YM-09151-2 ... 9804688
Mu-type opioid receptor IC50 = 3100.0 nM 5.51 Relative affinity against Opioid receptor mu 1 in thalamus using [3H]DAMGO as ra... 9804688
D(1A) dopamine receptor IC50 = 5000.0 nM 5.3 Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390 9804688
Kappa-type opioid receptor IC50 = 16200.0 nM 4.79 relative affinity against Opioid receptor kappa 1 in insular Ctx using [3H]U-695... 9804688
Glutamate NMDA receptor IC50 = 32000.0 nM 4.5 relative affinity against N-methyl-D-aspartate glutamate receptor in caudate usi... 9804688

Literature References

PubMed DOI Target Context # Activities
9804688 10.1021/jm980156y Sodium-dependent dopamine transporter 1
9804688 10.1021/jm980156y Sodium-dependent serotonin transporter 1
9804688 10.1021/jm980156y D(1A) dopamine receptor 1
9804688 10.1021/jm980156y D(2) dopamine receptor 1
9804688 10.1021/jm980156y D(3) dopamine receptor 1
9804688 10.1021/jm980156y Mu-type opioid receptor 1
9804688 10.1021/jm980156y Kappa-type opioid receptor 1
9804688 10.1021/jm980156y Glutamate NMDA receptor 1

Data from ChEMBL 36 via Core Engine