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Compound Detail

CHEMBL322067

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CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322067
Phase Preclinical
Structure Type MOL
InChI Key JOQQHMGSIKNGAF-HLFYOVGASA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
5.07
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.75
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23Cl2N
MW 312.28
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.24

Activity Summary

IC50 6 meas. best 8.27
Ki 3 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 IC50 8.27 8.27 5.4 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.14 8.14 7.2 1
Dopamine receptor
CHEMBL2093868
 IC50 8.03 8.03 9.3 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.66 7.66 22.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.55 7.55 28.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.36 7.36 44.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.29 7.29 51.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.24 7.24 57.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter IC50 = 5.4 nM 8.27 Effect on synaptosomal uptake inhibition of Noradrenaline (NA) 6134833
Sodium-dependent dopamine transporter Ki = 7.2 nM 8.14 Displacement of [3H]WIN-35428 from Dopamine transporter 12951108
Dopamine receptor IC50 = 9.3 nM 8.03 Effect of compound on synaptosomal uptake inhibition of Dopamine (DA) 6134833
Sodium-dependent noradrenaline transporter IC50 = 22.0 nM 7.66 In vitro inhibition of [3H]NE re-uptake into synaptosome 12951108
Sodium-dependent dopamine transporter IC50 = 28.0 nM 7.55 In vitro inhibition of DA re-uptake into synaptosome 12951108
Sodium-dependent noradrenaline transporter Ki = 44.0 nM 7.36 Compound was tested for its ability to displace [3H]citalopram from norepinephri... 12951108
Sodium-dependent serotonin transporter IC50 = 51.0 nM 7.29 Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT) 6134833
Sodium-dependent serotonin transporter Ki = 57.0 nM 7.24 Displacement of [3H]-citalopram from Serotonin transporter 12951108
Sodium-dependent serotonin transporter IC50 = 270.0 nM 6.57 In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-trit... 12951108

Literature References

PubMed DOI Target Context # Activities
12951108 10.1016/s0960-894x(03)00660-7 Sodium-dependent serotonin transporter 2
12951108 10.1016/s0960-894x(03)00660-7 Sodium-dependent dopamine transporter 2
12951108 10.1016/s0960-894x(03)00660-7 Sodium-dependent noradrenaline transporter 2
6134833 10.1021/jm00361a002 Mus musculus 1
6134833 10.1021/jm00361a002 Dopamine receptor 1
6134833 10.1021/jm00361a002 Norepinephrine transporter 1
6134833 10.1021/jm00361a002 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine