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Compound Detail

CHEMBL110530

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

Basic Information

ChEMBL ID CHEMBL110530
Phase Preclinical
Structure Type MOL
InChI Key QWEUHAMEWHLOTG-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
5.81
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.51
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 C27H31FN2
MW 402.56
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 9 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.03 8.03 9.4 2
Rattus norvegicus
CHEMBL376
 IC50 7.92 7.92 12.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.52 7.51 30.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.23 6.23 585.0 2
Norepinephrine transporter
CHEMBL304
 IC50 6.03 6.03 945.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.23 5.23 5848.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 9.4 nM 8.03 IC50 value was evaluated using [3H]WIN-35428 (radioligand) on Dopamine transport... 9703474
Sodium-dependent dopamine transporter IC50 = 9.37 nM 8.03 In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-354... 11300876
Rattus norvegicus IC50 = 12.0 nM 7.92 Inhibition of dopamine reuptake ([3H]DA uptake) in rat cytosol 11300876
Sodium-dependent dopamine transporter IC50 = 30.0 nM 7.52 Affinity was evaluated using [3H]WIN-35428 (radioligand) on Cloned human Dopamin... 9703474
Sodium-dependent dopamine transporter IC50 = 32.0 nM 7.5 Affinity was evaluated using [3H]DA (radioligand) on Cloned human Dopamine trans... 9703474
Sodium-dependent serotonin transporter IC50 = 585.0 nM 6.23 IC50 value was evaluated using [3H]citalopram (radioligand) on serotonin transpo... 9703474
Sodium-dependent serotonin transporter IC50 = 585.0 nM 6.23 In vitro binding affinity at serotonin transporter in rat striatum by [3H]- cita... 11300876
Norepinephrine transporter IC50 = 945.0 nM 6.03 Affinity at norepinephrine transporter (NET) in rat striatum, using [3H]- nisoxa... 11300876
Sodium-dependent serotonin transporter IC50 = 5848.0 nM 5.23 Affinity was evaluated using [3H]citalopram (radioligand) on human serotonin tra... 9703474

Literature References

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

Data from ChEMBL 36 via Core Engine