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Compound Detail

CHEMBL327790

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CSc1ccc(C2CN3CCC[C@@H]3c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327790
Phase Preclinical
Structure Type MOL
InChI Key YVKDUIAAPBKHMJ-MUMRKEEXSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
4.69
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.74
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 C19H21NS
MW 295.45
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.33

Activity Summary

Ki 9 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL4642
 Ki 9.41 8.6033 0.4 3
Sodium-dependent noradrenaline transporter
CHEMBL2370
 Ki 8.74 7.9433 1.8 3
Sodium-dependent dopamine transporter
CHEMBL2799
 Ki 7.63 6.9667 23.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.39 nM 9.41 Tested in vitro for serotonin(5-HT) neuronal uptake inhibition 2213832
Sodium-dependent serotonin transporter Ki = 0.68 nM 9.17 Tested in vitro for serotonin(5-HT) neuronal uptake inhibition 2213832
Sodium-dependent noradrenaline transporter Ki = 1.8 nM 8.74 Tested in vitro for norepinephrine (NE) neuronal uptake inhibition 2213832
Sodium-dependent noradrenaline transporter Ki = 2.9 nM 8.54 Tested in vitro for norepinephrine (NE) neuronal uptake inhibition 2213832
Sodium-dependent dopamine transporter Ki = 23.5 nM 7.63 Tested in vitro for dopamine(DA) neuronal uptake inhibition 2213832
Sodium-dependent dopamine transporter Ki = 36.8 nM 7.43 Tested in vitro for dopamine(DA) neuronal uptake inhibition 2213832
Sodium-dependent serotonin transporter Ki = 58.4 nM 7.23 Tested in vitro for serotonin(5-HT) neuronal uptake inhibition 2213832
Sodium-dependent noradrenaline transporter Ki = 280.0 nM 6.55 Tested in vitro for norepinephrine (NE) neuronal uptake inhibition 2213832
Sodium-dependent dopamine transporter Ki = 1450.0 nM 5.84 Tested in vitro for dopamine(DA) neuronal uptake inhibition 2213832

Literature References

PubMed DOI Target Context # Activities
2213832 10.1021/jm00172a018 Mus musculus 5
2213832 10.1021/jm00172a018 Sodium-dependent dopamine transporter 3
2213832 10.1021/jm00172a018 Sodium-dependent noradrenaline transporter 3
2213832 10.1021/jm00172a018 Sodium-dependent serotonin transporter 3
2213832 10.1021/jm00172a018 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine