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Compound Detail

CHEMBL20648

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Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20648
Phase Preclinical
Structure Type MOL
InChI Key XNPXCWOQSAQIEL-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
6.23
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.44
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 C27H30FNO
MW 403.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

IC50 11 meas. best 8.61
Ki 2 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.61 7.93 2.5 5
Rattus norvegicus
CHEMBL376
 IC50 8.61 8.61 2.5 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.29 8.29 5.1 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.42 7.42 37.6 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.04 6.04 902.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.72 5.72 1920.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 2.48 nM 8.61 Inhibition of uptake from dopamine transporter in rat striatum using [3H]DA as r... 12646032
Rattus norvegicus IC50 = 2.48 nM 8.61 Inhibition of dopamine reuptake ([3H]DA uptake) in rat cytosol 11300876
Sodium-dependent dopamine transporter Ki = 5.1 nM 8.29 Affinity at rat dopamine transporter using [125I]RTI-55 displacement. 12672246
Sodium-dependent dopamine transporter IC50 = 17.2 nM 7.76 In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat str... 9016326
Sodium-dependent dopamine transporter IC50 = 17.2 nM 7.76 IC50 value was evaluated using [3H]WIN-35428 (radioligand) on Dopamine transport... 9703474
Sodium-dependent dopamine transporter IC50 = 17.2 nM 7.76 Binding affinity towards dopamine transporter in rat striatum using [3H]WIN-35 4... 12646032
Sodium-dependent dopamine transporter IC50 = 17.2 nM 7.76 In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-354... 11300876
Sodium-dependent dopamine transporter IC50 = 37.6 nM 7.42 Affinity was evaluated using [3H]WIN-35428 (radioligand) on Cloned human Dopamin... 9703474
Sodium-dependent serotonin transporter Ki = 902.0 nM 6.04 Affinity at rat serotonin transporter using [125I]RTI-55 displacement. 12672246
Sodium-dependent serotonin transporter IC50 = 1920.0 nM 5.72 In vitro inhibition of [3H]citalopram binding to serotonin transporter on rat st... 9016326
Sodium-dependent serotonin transporter IC50 = 1920.0 nM 5.72 IC50 value was evaluated using [3H]citalopram (radioligand) on serotonin transpo... 9703474
Sodium-dependent serotonin transporter IC50 = 1920.0 nM 5.72 Binding affinity towards serotonin transporter in rat striatum using [3H]citalop... 12646032
Sodium-dependent serotonin transporter IC50 = 1920.0 nM 5.72 In vitro binding affinity at serotonin transporter in rat striatum by [3H]- cita... 11300876

Literature References

PubMed DOI Target Context # Activities
9703474 10.1021/jm980066t Sodium-dependent dopamine transporter 3
11300876 10.1021/jm000311k Sodium-dependent dopamine transporter 2
9703474 10.1021/jm980066t Sodium-dependent serotonin transporter 2
12646032 10.1021/jm020275k Sodium-dependent dopamine transporter 2
11300876 10.1021/jm000311k Monoamine transporters; serotonin & dopamine 1
12672246 10.1021/jm020419v Sodium-dependent dopamine transporter 1
11300876 10.1021/jm000311k Rattus norvegicus 1
11300876 10.1021/jm000311k Sodium-dependent serotonin transporter 1
12646032 10.1021/jm020275k Unchecked 1
12646032 10.1021/jm020275k Monoamine transporters; serotonin & dopamine 1
12646032 10.1021/jm020275k Norepinephrine transporter 1
12646032 10.1021/jm020275k Sodium-dependent serotonin transporter 1
9703474 10.1021/jm980066t No relevant target 1
9016326 10.1021/jm960638e Monoamine transporters; serotonin & dopamine 1
9016326 10.1021/jm960638e Sodium-dependent serotonin transporter 1
9016326 10.1021/jm960638e Sodium-dependent dopamine transporter 1
12672246 10.1021/jm020419v Monoamine transporters; serotonin & dopamine 1
12672246 10.1021/jm020419v Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine