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Compound Detail

CHEMBL3323184

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CN1Cc2cc(N3CCOCC3)ccc2C(c2cc3ccccc3s2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323184
Phase Preclinical
Structure Type MOL
InChI Key ZRXUBWRDOKMUIN-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 -0.97

Activity Summary

IC50 3 meas. best 8.36
Ki 3 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.36 8.36 4.4 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.24 8.24 5.8 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.17 8.17 6.7 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.8 7.8 16.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.66 7.66 21.7 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.55 6.55 284.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 4.4 nM 8.36 Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed i... 25050161
Sodium-dependent dopamine transporter IC50 = 5.8 nM 8.24 Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in... 25050161
Sodium-dependent serotonin transporter Ki = 6.7 nM 8.17 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent noradrenaline transporter IC50 = 16.0 nM 7.8 Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in... 25050161
Sodium-dependent noradrenaline transporter Ki = 21.7 nM 7.66 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent dopamine transporter Ki = 284.0 nM 6.55 Binding Assay: In order to evaluate the relative affinity of the various compoun... -

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