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Compound Detail

CHEMBL159423

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c1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159423
Phase Preclinical
Structure Type MOL
InChI Key RFFULCJLCNPMMP-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
5.09
ALogP
3
HBA
1
HBD
31.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N3O
MW 425.58
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 6 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.96 7.986 1.1 5
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.17 6.17 668.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.1 nM 8.96 Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate m... 9057857
Sodium-dependent dopamine transporter IC50 = 2.19 nM 8.66 Binding affinity was determined at the dopamine transporter labeled with radioli... 9057857
Sodium-dependent dopamine transporter IC50 = 2.62 nM 8.58 Reuptake inhibition was determined at the dopamine transporter labeled with radi... 9057857
Sodium-dependent dopamine transporter IC50 = 8.8 nM 8.06 Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop... 9057857
Sodium-dependent serotonin transporter IC50 = 668.0 nM 6.17 Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate ... 9057857
Sodium-dependent dopamine transporter IC50 = 2120.0 nM 5.67 Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-... 9057857

Literature References

PubMed DOI Target Context # Activities
9057857 10.1021/jm9606599 Sodium-dependent dopamine transporter 6
9057857 10.1021/jm9606599 Monoamine transporters; serotonin & dopamine 2
9057857 10.1021/jm9606599 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine