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Compound Detail

CHEMBL34990

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CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34990
Phase Preclinical
Structure Type MOL
InChI Key YVKDUIAAPBKHMJ-RBUKOAKNSA-N
7
Targets
18
Activities
1
Assay Types
0
PK Parameters
10
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 18 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.41 8.6167 0.4 3
Norepinephrine transporter
CHEMBL304
 Ki 8.74 7.9367 1.8 3
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.63 6.95 23.5 3
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.85 6.52 142.0 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.67 6.5767 213.0 3
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 6.11 6.05 775.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 5.99 5.99 1030.0 1

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 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Sodium-dependent serotonin transporter Ki = 0.62 nM 9.21 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Norepinephrine transporter Ki = 1.8 nM 8.74 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Norepinephrine transporter Ki = 3.0 nM 8.52 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Sodium-dependent dopamine transporter Ki = 23.5 nM 7.63 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Sodium-dependent dopamine transporter Ki = 41.2 nM 7.38 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Sodium-dependent serotonin transporter Ki = 58.4 nM 7.23 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Serotonin 2 (5-HT2) receptor Ki = 142.0 nM 6.85 Binding affinity towards 5-hydroxytryptamine 2 receptor 3039136
Serotonin 2 (5-HT2) receptor Ki = 208.0 nM 6.68 Binding affinity towards 5-hydroxytryptamine 2 receptor 3039136
Adrenergic receptor alpha-1 Ki = 213.0 nM 6.67 Binding affinity towards alpha-1 adrenergic receptor 3039136
Adrenergic receptor alpha-1 Ki = 274.0 nM 6.56 Binding affinity towards alpha-1 adrenergic receptor 3039136
Norepinephrine transporter Ki = 280.0 nM 6.55 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Adrenergic receptor alpha-1 Ki = 314.0 nM 6.5 Binding affinity towards alpha-1 adrenergic receptor 3039136
Serotonin 1 (5-HT1) receptor Ki = 775.0 nM 6.11 Binding affinity towards serotonin S1 receptor 3039136
Serotonin 2 (5-HT2) receptor Ki = 939.0 nM 6.03 Binding affinity towards 5-hydroxytryptamine 2 receptor 3039136
Serotonin 1 (5-HT1) receptor Ki = 1030.0 nM 5.99 Binding affinity towards serotonin S1 receptor 3039136
D(2) dopamine receptor Ki = 1030.0 nM 5.99 Binding affinity towards Dopamine receptor D2 3039136
Sodium-dependent dopamine transporter Ki = 1450.0 nM 5.84 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136

Literature References

PubMed DOI Target Context # Activities
3039136 10.1021/jm00391a028 Sodium-dependent dopamine transporter 3
3039136 10.1021/jm00391a028 Norepinephrine transporter 3
3039136 10.1021/jm00391a028 Sodium-dependent serotonin transporter 3
3039136 10.1021/jm00391a028 D(2) dopamine receptor 3
3039136 10.1021/jm00391a028 Adrenergic receptor alpha-1 3
3039136 10.1021/jm00391a028 Serotonin 1 (5-HT1) receptor 3
3039136 10.1021/jm00391a028 Serotonin 2 (5-HT2) receptor 3
3039136 10.1021/jm00391a028 Mus musculus 3
3039136 10.1021/jm00391a028 D(1A) dopamine receptor 1
3039136 10.1021/jm00391a028 Unchecked 1

Data from ChEMBL 36 via Core Engine