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Compound Detail

CHEMBL34697

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O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34697
Phase Preclinical
Structure Type MOL
InChI Key SOXZXITXFAWHRC-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
6.00
ALogP
4
HBA
0
HBD
55.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O3
MW 430.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.85

Activity Summary

Ki 5 meas. best 8.6
IC50 2 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.6 8.585 2.5 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.79 7.79 16.4 1
Norepinephrine transporter
CHEMBL304
 Ki 6.68 6.68 208.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.75 5.75 1770.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.67 5.56 2150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 2.5 nM 8.6 Affinity at rat dopamine transporter using [125I]RTI-55 displacement. 12672246
Sodium-dependent dopamine transporter Ki = 2.7 nM 8.57 Inhibition of [3H]dopamine uptake via rat dopamine receptor. 12672246
Sodium-dependent dopamine transporter IC50 = 16.4 nM 7.79 In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat str... 9016326
Norepinephrine transporter Ki = 208.0 nM 6.68 Inhibition of [3H]norepinephrine uptake at the rat norepinephrine transporter. 12672246
Sodium-dependent serotonin transporter IC50 = 1770.0 nM 5.75 In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat st... 9016326
Sodium-dependent serotonin transporter Ki = 2150.0 nM 5.67 Affinity at rat serotonin transporter using [125I]RTI-55 displacement. 12672246
Sodium-dependent serotonin transporter Ki = 3580.0 nM 5.45 Inhibition of [3H]5-HT uptake at the rat serotonin transporter. 12672246

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