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Compound Detail

CHEMBL2047573

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OC(CCN1CCC(O)(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047573
Phase Preclinical
Structure Type MOL
InChI Key JZHYJRPFUZJBQH-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

394.3
MW (Da)
4.49
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25Cl2NO2
MW 394.34
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.45

Activity Summary

IC50 4 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.58 6.58 265.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.47 6.47 337.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.25 6.25 564.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 5.1 5.1 8000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1234.0 ng.hr.mL-1 Rattus norvegicus
AUC 5439.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1901.91 nM Rattus norvegicus
Cmax 2274.69 nM Rattus norvegicus
F 44.1 % Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus
T1/2 2.9 hr Rattus norvegicus
Tmax 0.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 265.0 nM 6.58 Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after... 22608762
Sodium-dependent serotonin transporter IC50 = 337.0 nM 6.47 Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10... 22608762
Sodium-dependent dopamine transporter IC50 = 564.0 nM 6.25 Inhibition of [3H]dopamine uptake at human DAT expressed in CHO cells after 10 m... 22608762
Adrenergic receptor alpha-1 IC50 = 8000.0 nM 5.1 Displacement of [3H]Prazosin from rat alpha1 adrenergic receptor after 60 mins b... 22608762

Literature References

PubMed DOI Target Context # Activities
22608762 10.1016/j.ejmech.2012.04.030 Rattus norvegicus 8
22608762 10.1016/j.ejmech.2012.04.030 Mus musculus 5
22608762 10.1016/j.ejmech.2012.04.030 Adrenergic receptor alpha-1 2
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 6 1
22608762 10.1016/j.ejmech.2012.04.030 Histamine H1 receptor 1
22608762 10.1016/j.ejmech.2012.04.030 Beta-2 adrenergic receptor 1
22608762 10.1016/j.ejmech.2012.04.030 Beta-1 adrenergic receptor 1
22608762 10.1016/j.ejmech.2012.04.030 Adrenergic receptor alpha-2 1
22608762 10.1016/j.ejmech.2012.04.030 D(3) dopamine receptor 1
22608762 10.1016/j.ejmech.2012.04.030 D(2) dopamine receptor 1
22608762 10.1016/j.ejmech.2012.04.030 D(1A) dopamine receptor 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 7 1
22608762 10.1016/j.ejmech.2012.04.030 Sodium-dependent dopamine transporter 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 5A 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 3A 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 2B 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 2A 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 1B 1
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 1A 1
22608762 10.1016/j.ejmech.2012.04.030 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine