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Compound Detail

CHEMBL3323182

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CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3sccc3c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323182
Phase Preclinical
Structure Type MOL
InChI Key QLQQUDCJVQOCBW-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.32
ALogP
4
HBA
0
HBD
15.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2OS
MW 364.51
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.01

Activity Summary

IC50 3 meas. best 8.31
Ki 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.31 8.31 4.9 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.15 8.15 7.1 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.12 8.12 7.6 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.27 7.27 53.4 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.03 7.03 93.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 4.9 nM 8.31 Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed i... 25050161
Sodium-dependent serotonin transporter Ki = 7.1 nM 8.15 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent noradrenaline transporter Ki = 7.6 nM 8.12 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent dopamine transporter Ki = 53.4 nM 7.27 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent noradrenaline transporter IC50 = 93.0 nM 7.03 Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in... 25050161
Sodium-dependent dopamine transporter IC50 = 140.0 nM 6.85 Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in... 25050161

Literature References

PubMed DOI Target Context # Activities
25050161 10.1021/ml500053b Sodium-dependent dopamine transporter 1
25050161 10.1021/ml500053b Sodium-dependent serotonin transporter 1
25050161 10.1021/ml500053b Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine