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Compound Detail

CHEMBL1743803

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Br.Clc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1743803
Phase Preclinical
Structure Type MOL
InChI Key XFPJZGUGGRESHD-PHJLCXHGSA-N
Parent Compound CHEMBL287315
Active Moiety CHEMBL287315
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

283.8
MW (Da)
4.62
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19BrClN
MW 364.71
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.26

Activity Summary

Ki 19 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 8.96 8.0867 1.1 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.26 7.5333 5.5 3
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.19 7.55 6.4 3
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.76 7.1067 17.5 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.82 6.6067 150.0 3
D(2) dopamine receptor
CHEMBL339
 Ki 6.38 6.38 415.0 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 5.78 5.4633 1680.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 1.1 nM 8.96 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Norepinephrine transporter Ki = 1.9 nM 8.72 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Sodium-dependent serotonin transporter Ki = 5.5 nM 8.26 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Serotonin 2 (5-HT2) receptor Ki = 6.4 nM 8.19 Binding affinity towards 5-hydroxytryptamine 2 receptor 3039136
Sodium-dependent serotonin transporter Ki = 8.5 nM 8.07 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Serotonin 2 (5-HT2) receptor Ki = 8.6 nM 8.07 Binding affinity towards 5-hydroxytryptamine 2 receptor 3039136
Sodium-dependent dopamine transporter Ki = 17.5 nM 7.76 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Sodium-dependent dopamine transporter Ki = 35.9 nM 7.45 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Adrenergic receptor alpha-1 Ki = 150.0 nM 6.82 Binding affinity towards alpha-1 adrenergic receptor 3039136
Adrenergic receptor alpha-1 Ki = 163.0 nM 6.79 Binding affinity towards alpha-1 adrenergic receptor 3039136
Norepinephrine transporter Ki = 261.0 nM 6.58 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Serotonin 2 (5-HT2) receptor Ki = 406.0 nM 6.39 Binding affinity towards 5-hydroxytryptamine 2 receptor 3039136
D(2) dopamine receptor Ki = 415.0 nM 6.38 Binding affinity towards Dopamine receptor D2 3039136
Sodium-dependent serotonin transporter Ki = 537.0 nM 6.27 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Adrenergic receptor alpha-1 Ki = 620.0 nM 6.21 Binding affinity towards alpha-1 adrenergic receptor 3039136
Sodium-dependent dopamine transporter Ki = 775.0 nM 6.11 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Serotonin 1 (5-HT1) receptor Ki = 1680.0 nM 5.78 Binding affinity towards serotonin S1 receptor 3039136
Serotonin 1 (5-HT1) receptor Ki = 2700.0 nM 5.57 Binding affinity towards serotonin S1 receptor 3039136
Serotonin 1 (5-HT1) receptor Ki = 9200.0 nM 5.04 Binding affinity towards serotonin S1 receptor 3039136

Literature References

PubMed DOI Target Context # Activities
3039136 10.1021/jm00391a028 Mus musculus 6
3039136 10.1021/jm00391a028 Sodium-dependent dopamine transporter 4
3039136 10.1021/jm00391a028 Sodium-dependent serotonin transporter 4
3039136 10.1021/jm00391a028 Norepinephrine transporter 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 D(2) dopamine receptor 1
3039136 10.1021/jm00391a028 Adrenergic receptor alpha-2 1
3039136 10.1021/jm00391a028 Muscarinic acetylcholine receptor 1
3039136 10.1021/jm00391a028 Unchecked 1
3039136 10.1021/jm00391a028 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine