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Compound Detail

CHEMBL2047571

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COc1ccc2cc(C(O)CCN3CC=C(Cc4ccccc4)CC3)ccc2c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047571
Phase Preclinical
Structure Type MOL
InChI Key JYIMWQCCVNSNJW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.0
MW (Da)
5.80
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28ClNO2
MW 421.97
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.06

Activity Summary

IC50 3 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.58 6.58 265.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.46 6.46 346.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 265.0 nM 6.58 Inhibition of [3H]serotonin uptake at human SERT expressed in CHO cells after 10... 22608762
Sodium-dependent dopamine transporter IC50 = 346.0 nM 6.46 Inhibition of [3H]dopamine uptake at human DAT expressed in CHO cells after 10 m... 22608762
Sodium-dependent noradrenaline transporter IC50 = 420.0 nM 6.38 Inhibition of [3H]noradrenaline uptake at human NET expressed in CHO cells after... 22608762

Literature References

PubMed DOI Target Context # Activities
22608762 10.1016/j.ejmech.2012.04.030 Mus musculus 5
22608762 10.1016/j.ejmech.2012.04.030 5-hydroxytryptamine receptor 6 1
22608762 10.1016/j.ejmech.2012.04.030 Muscarinic acetylcholine receptor M2 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 Adrenergic receptor alpha-1 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 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
22608762 10.1016/j.ejmech.2012.04.030 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine