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Compound Detail

CHEMBL33903

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Brc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33903
Phase Preclinical
Structure Type MOL
InChI Key PRQJTMVANYBIPV-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
6.86
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.36
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 C27H30BrNO
MW 464.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.65

Activity Summary

Ki 5 meas. best 8.28
IC50 2 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.28 8.235 5.3 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.51 7.51 31.1 1
Norepinephrine transporter
CHEMBL304
 Ki 6.27 6.27 534.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.0 5.94 988.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.83 5.83 1490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 5.3 nM 8.28 Inhibition of [3H]dopamine uptake via rat dopamine receptor. 12672246
Sodium-dependent dopamine transporter Ki = 6.4 nM 8.19 Affinity at rat dopamine transporter using [125I]RTI-55 displacement. 12672246
Sodium-dependent dopamine transporter IC50 = 31.1 nM 7.51 In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat str... 9016326
Norepinephrine transporter Ki = 534.0 nM 6.27 Inhibition of [3H]norepinephrine uptake at the rat norepinephrine transporter. 12672246
Sodium-dependent serotonin transporter Ki = 988.0 nM 6.0 Affinity at rat serotonin transporter using [125I]RTI-55 displacement. 12672246
Sodium-dependent serotonin transporter Ki = 1320.0 nM 5.88 Inhibition of [3H]5-HT uptake at the rat serotonin transporter. 12672246
Sodium-dependent serotonin transporter IC50 = 1490.0 nM 5.83 In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat st... 9016326

Literature References

PubMed DOI Target Context # Activities
12672246 10.1021/jm020419v Sodium-dependent dopamine transporter 2
12672246 10.1021/jm020419v Sodium-dependent serotonin transporter 2
12672246 10.1021/jm020419v Monoamine transporters; serotonin & dopamine 2
12672246 10.1021/jm020419v Norepinephrine transporter 1
12672246 10.1021/jm020419v Monoamine transporters; Norepinephrine & dopamine 1
9016326 10.1021/jm960638e Sodium-dependent dopamine transporter 1
9016326 10.1021/jm960638e Sodium-dependent serotonin transporter 1
9016326 10.1021/jm960638e Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine