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Compound Detail

CHEMBL1204285

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CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1204285
Phase Preclinical
Structure Type MOL
InChI Key UKQWLBSRVMKCDZ-UHFFFAOYSA-N
Parent Compound CHEMBL307717
Active Moiety CHEMBL307717
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.79
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24Cl2F2N2
MW 401.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.30

Activity Summary

IC50 16 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 7.66 6.6525 22.0 4
Adrenergic receptor beta
CHEMBL2095166
 IC50 7.5 6.6875 32.0 4
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.06 6.63 88.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.2 5.6275 630.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 22.0 nM 7.66 Ability to displace [3H]haloperidol from rat striatal membranes, in order to mea... 6134833
Adrenergic receptor beta IC50 = 32.0 nM 7.5 Effect on synaptosomal uptake inhibition of Noradrenaline (NA) 6134833
Adrenergic receptor beta IC50 = 45.0 nM 7.35 Effect on synaptosomal uptake inhibition of Noradrenaline (NA) 6134833
Dopamine receptor IC50 = 57.0 nM 7.24 Ability to displace [3H]haloperidol from rat striatal membranes, in order to mea... 6134833
Sodium-dependent dopamine transporter IC50 = 88.0 nM 7.06 Effect on synaptosomal uptake inhibition of Dopamine transporter 6134833
Adrenergic receptor beta IC50 = 97.0 nM 7.01 Effect on synaptosomal uptake inhibition of Noradrenaline (NA) 6134833
Sodium-dependent dopamine transporter IC50 = 110.0 nM 6.96 Effect on synaptosomal uptake inhibition of Dopamine transporter 6134833
Sodium-dependent dopamine transporter IC50 = 180.0 nM 6.75 Effect on synaptosomal uptake inhibition of Dopamine transporter 6134833
Sodium-dependent serotonin transporter IC50 = 630.0 nM 6.2 Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT) 6134833
Dopamine receptor IC50 = 780.0 nM 6.11 Ability to displace [3H]haloperidol from rat striatal membranes, in order to mea... 6134833
Sodium-dependent dopamine transporter IC50 = 1800.0 nM 5.75 Effect on synaptosomal uptake inhibition of Dopamine transporter 6134833
Sodium-dependent serotonin transporter IC50 = 2000.0 nM 5.7 Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT) 6134833
Dopamine receptor IC50 = 2500.0 nM 5.6 Ability to displace [3H]haloperidol from rat striatal membranes, in order to mea... 6134833
Sodium-dependent serotonin transporter IC50 = 4000.0 nM 5.4 Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT) 6134833
Sodium-dependent serotonin transporter IC50 = 6100.0 nM 5.21 Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT) 6134833
Adrenergic receptor beta IC50 = 13000.0 nM 4.89 Effect on synaptosomal uptake inhibition of Noradrenaline (NA) 6134833

Literature References

PubMed DOI Target Context # Activities
6134833 10.1021/jm00361a002 Rattus norvegicus 8
6134833 10.1021/jm00361a002 Mus musculus 4
6134833 10.1021/jm00361a002 Dopamine receptor 4
6134833 10.1021/jm00361a002 Sodium-dependent dopamine transporter 4
6134833 10.1021/jm00361a002 Adrenergic receptor beta 4
6134833 10.1021/jm00361a002 Sodium-dependent serotonin transporter 4

Data from ChEMBL 36 via Core Engine