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Compound Detail

CHEMBL67078

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c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67078
Phase Preclinical
Structure Type MOL
InChI Key FDTFUBJUWHYSGU-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
5.73
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N2O
MW 442.65
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.60

Activity Summary

IC50 3 meas. best 7.32
Ki 3 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.39 7.39 41.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.32 7.32 48.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.16 7.16 70.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.98 6.98 105.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.5 6.5 320.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter Ki = 41.0 nM 7.39 Binding affinity at the norepinephrine transporter was measured using [125I]RTI-... 10649976
Sodium-dependent noradrenaline transporter IC50 = 48.0 nM 7.32 Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in H... 10649976
Sodium-dependent dopamine transporter Ki = 70.0 nM 7.16 Inhibition of [125I]RTI-55 binding to dopamine transporter 10649976
Sodium-dependent dopamine transporter IC50 = 105.0 nM 6.98 Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine tr... 10649976
Sodium-dependent serotonin transporter Ki = 320.0 nM 6.5 Binding affinity for serotonin transporter using [125I]RTI-55 10649976
Sodium-dependent serotonin transporter IC50 = 770.0 nM 6.11 Inhibition of [3H]5-HT reuptake in HEK293 cells expressing human serotonin trans... 10649976

Literature References

PubMed DOI Target Context # Activities
10649976 10.1021/jm9902178 Sodium-dependent dopamine transporter 2
10649976 10.1021/jm9902178 Sodium-dependent serotonin transporter 2
10649976 10.1021/jm9902178 Sodium-dependent noradrenaline transporter 2
10649976 10.1021/jm9902178 Unchecked 2
10649976 10.1021/jm9902178 Monoamine transporters; serotonin & dopamine 1
10649976 10.1021/jm9902178 Monoamine transporters; Norepinephrine & dopamine 1

Data from ChEMBL 36 via Core Engine