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Compound Detail

CHEMBL138438

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CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCCCCCN=C=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138438
Phase Preclinical
Structure Type MOL
InChI Key MUVARIKITYVRFW-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.7
MW (Da)
6.24
ALogP
5
HBA
0
HBD
23.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N4S
MW 462.71
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 7.06
Kd 3 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Kd 8.25 8.05 5.6 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.06 7.06 86.7 1
Sigma 2 receptor
CHEMBL613288
 IC50 6.68 6.68 211.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 6.15 6.15 707.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Kd = 5.6 nM 8.25 Dissociation constant(KD) of [3H]WIN-35428 at saturation in rat caudate-putamen ... 9435903
Sodium-dependent dopamine transporter Kd = 7.61 nM 8.12 Dissociation constant(KD) of [3H]WIN-35428 at saturation in rat caudate-putamen ... 9435903
Sodium-dependent dopamine transporter Kd = 16.6 nM 7.78 Dissociation constant(KD) of [3H]WIN-35428 at saturation in rat caudate-putamen ... 9435903
Sodium-dependent dopamine transporter IC50 = 86.7 nM 7.06 Binding affinity was evaluated using [3H]WIN-35428 binding to dopamine transport... 9435903
Sigma 2 receptor IC50 = 211.0 nM 6.68 Binding affinity was evaluated using [3H]-DTG binding to sigma-2 receptor from r... 9435903
Sigma non-opioid intracellular receptor 1 IC50 = 707.0 nM 6.15 Binding affinity was evaluated using [3H]pentazocine binding to sigma-1 receptor... 9435903

Literature References

PubMed DOI Target Context # Activities
9435903 10.1021/jm9705519 Sodium-dependent dopamine transporter 7
9435903 10.1021/jm9705519 Sigma non-opioid intracellular receptor 1 1
9435903 10.1021/jm9705519 Sigma 2 receptor 1

Data from ChEMBL 36 via Core Engine