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Compound Detail

CHEMBL286849

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FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286849
Phase Preclinical
Structure Type MOL
InChI Key LWXKKDYZAXBAPH-ZWKOTPCHSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
4.99
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.72
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 C19H18F3N
MW 317.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.49

Activity Summary

Ki 13 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 9.02 7.81 0.9 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.04 7.0733 9.1 3
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.59 6.6533 25.7 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.52 7.095 30.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.22 6.22 602.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.65 5.65 2220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 0.95 nM 9.02 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Norepinephrine transporter Ki = 1.5 nM 8.82 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Sodium-dependent serotonin transporter Ki = 9.1 nM 8.04 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Sodium-dependent serotonin transporter Ki = 23.0 nM 7.64 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Sodium-dependent dopamine transporter Ki = 25.7 nM 7.59 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Adrenergic receptor alpha-1 Ki = 30.0 nM 7.52 Binding affinity towards alpha-1 adrenergic receptor 3039136
Sodium-dependent dopamine transporter Ki = 54.3 nM 7.26 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Adrenergic receptor alpha-1 Ki = 213.0 nM 6.67 Binding affinity towards alpha-1 adrenergic receptor 3039136
Serotonin 2 (5-HT2) receptor Ki = 602.0 nM 6.22 Binding affinity towards 5-hydroxytryptamine 2 receptor 3039136
D(2) dopamine receptor Ki = 2220.0 nM 5.65 Binding affinity towards Dopamine receptor D2 3039136
Norepinephrine transporter Ki = 2570.0 nM 5.59 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Sodium-dependent serotonin transporter Ki = 2920.0 nM 5.54 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Sodium-dependent dopamine transporter Ki = 7690.0 nM 5.11 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136

Literature References

PubMed DOI Target Context # Activities
3039136 10.1021/jm00391a028 Mus musculus 4
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 Adrenergic receptor alpha-1 3
3039136 10.1021/jm00391a028 Serotonin 2 (5-HT2) receptor 3
3039136 10.1021/jm00391a028 D(2) dopamine receptor 2
3039136 10.1021/jm00391a028 Serotonin 1 (5-HT1) receptor 1
3039136 10.1021/jm00391a028 D(1A) 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

Data from ChEMBL 36 via Core Engine