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Compound Detail

CHEMBL35184

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c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35184
Phase Preclinical
Structure Type MOL
InChI Key KJHWRRVSXANANB-ZWKOTPCHSA-N
9
Targets
17
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

249.4
MW (Da)
3.97
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 C18H19N
MW 249.36
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.07

Activity Summary

Ki 17 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 9.43 8.3 0.4 3
Sodium-dependent noradrenaline transporter
CHEMBL2370
 Ki 9.22 9.22 0.6 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.36 7.3933 4.4 3
Sodium-dependent dopamine transporter
CHEMBL2799
 Ki 7.95 7.95 11.3 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.91 6.9533 12.4 3
Sodium-dependent serotonin transporter
CHEMBL4642
 Ki 7.63 7.63 23.5 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.08 6.8067 83.0 3
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.12 6.12 750.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.06 6.06 875.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 0.37 nM 9.43 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Sodium-dependent noradrenaline transporter Ki = 0.6 nM 9.22 Tested in vitro for norepinephrine (NE) neuronal uptake inhibition 2213832
Norepinephrine transporter Ki = 0.6 nM 9.22 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Sodium-dependent dopamine transporter Ki = 4.4 nM 8.36 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Sodium-dependent dopamine transporter Ki = 11.3 nM 7.95 Tested in vitro for dopamine(DA) neuronal uptake inhibition 2213832
Sodium-dependent dopamine transporter Ki = 11.3 nM 7.95 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Sodium-dependent serotonin transporter Ki = 12.4 nM 7.91 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Sodium-dependent serotonin transporter Ki = 23.5 nM 7.63 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Sodium-dependent serotonin transporter Ki = 23.5 nM 7.63 Tested in vitro for serotonin(5-HT) neuronal uptake inhibition 2213832
Adrenergic receptor alpha-1 Ki = 83.0 nM 7.08 Binding affinity towards alpha-1 adrenergic receptor 3039136
Adrenergic receptor alpha-1 Ki = 172.0 nM 6.76 Binding affinity towards alpha-1 adrenergic receptor 3039136
Adrenergic receptor alpha-1 Ki = 262.0 nM 6.58 Binding affinity towards alpha-1 adrenergic receptor 3039136
Norepinephrine transporter Ki = 557.0 nM 6.25 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Adrenergic receptor alpha-2 Ki = 750.0 nM 6.12 Binding affinity towards alpha-2 adrenergic receptor 3039136
D(2) dopamine receptor Ki = 875.0 nM 6.06 Binding affinity towards Dopamine receptor D2 3039136
Sodium-dependent dopamine transporter Ki = 1340.0 nM 5.87 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Sodium-dependent serotonin transporter Ki = 4810.0 nM 5.32 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136

Literature References

PubMed DOI Target Context # Activities
3039136 10.1021/jm00391a028 Mus musculus 9
2213832 10.1021/jm00172a018 Mus musculus 3
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 Adrenergic receptor alpha-2 2
2213832 10.1021/jm00172a018 Sodium-dependent dopamine transporter 1
2213832 10.1021/jm00172a018 Sodium-dependent noradrenaline transporter 1
2213832 10.1021/jm00172a018 Sodium-dependent serotonin transporter 1
3039136 10.1021/jm00391a028 Serotonin 2 (5-HT2) receptor 1
3039136 10.1021/jm00391a028 D(1A) dopamine receptor 1
3039136 10.1021/jm00391a028 Muscarinic acetylcholine receptor 1
3039136 10.1021/jm00391a028 Serotonin 1 (5-HT1) receptor 1

Data from ChEMBL 36 via Core Engine