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Compound Detail

CHEMBL39262

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

Basic Information

ChEMBL ID CHEMBL39262
Phase Preclinical
Structure Type MOL
InChI Key YKONJESBVFRUPH-UHFFFAOYSA-N
4
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
5.46
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.54
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 -0.92

Activity Summary

IC50 20 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.71 7.6417 19.7 6
Rattus norvegicus
CHEMBL376
 IC50 7.3 7.3 49.6 4
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.86 6.86 137.0 5
Norepinephrine transporter
CHEMBL304
 IC50 5.96 5.96 1110.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 19.7 nM 7.71 Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 d... 12747792
Sodium-dependent dopamine transporter IC50 = 19.7 nM 7.71 Inhibition of binding of [3H]WIN-35 428 to (DAT) dopamine transporter in rat str... 12699762
Sodium-dependent dopamine transporter IC50 = 19.7 nM 7.71 In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-354... 11300876
Sodium-dependent dopamine transporter IC50 = 19.7 nM 7.71 Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum 15456254
Sodium-dependent dopamine transporter IC50 = 19.7 nM 7.71 Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 bind... 11527726
Rattus norvegicus IC50 = 49.6 nM 7.3 Inhibition of [3H]dopamine reuptake in rat cytosol 11527726
Rattus norvegicus IC50 = 49.6 nM 7.3 Inhibition of DAT uptake was determined by measuring the [3H]DA accumulation in ... 12747792
Rattus norvegicus IC50 = 49.6 nM 7.3 Inhibition of [3H]DA dopamine (DA) reuptake activity 12699762
Rattus norvegicus IC50 = 49.6 nM 7.3 Inhibition of dopamine reuptake ([3H]DA uptake) in rat cytosol 11300876
Sodium-dependent dopamine transporter IC50 = 49.6 nM 7.3 Concentration required to inhibit [3H]DA (dopamine) uptake into rat striatal syn... 15456254
Sodium-dependent serotonin transporter IC50 = 137.0 nM 6.86 Binding affinity was evaluated by measuring inhibiting the binding of [3H]citalo... 11527726
Sodium-dependent serotonin transporter IC50 = 137.0 nM 6.86 Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral co... 15456254
Sodium-dependent serotonin transporter IC50 = 137.0 nM 6.86 In vitro binding affinity at serotonin transporter in rat striatum by [3H]- cita... 11300876
Sodium-dependent serotonin transporter IC50 = 137.0 nM 6.86 Inhibition of binding of [3H]citalopram to (SERT) serotonin transporter in rat s... 12699762
Sodium-dependent serotonin transporter IC50 = 137.0 nM 6.86 Binding affinity at serotonin transporter in rat striatum by [3H]citalopram disp... 12747792
Norepinephrine transporter IC50 = 1110.0 nM 5.96 Binding affinity was evaluated by measuring inhibiting the binding of [3H]nisoxe... 11527726
Norepinephrine transporter IC50 = 1110.0 nM 5.96 Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxe... 12747792
Norepinephrine transporter IC50 = 1110.0 nM 5.96 Inhibition of binding of [3H]nisoxetine to (NET) norepinephrine transporter in r... 12699762
Norepinephrine transporter IC50 = 1110.0 nM 5.96 Affinity at norepinephrine transporter (NET) in rat striatum, using [3H]- nisoxa... 11300876
Norepinephrine transporter IC50 = 1110.0 nM 5.96 Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebr... 15456254

Literature References

PubMed DOI Target Context # Activities
15456254 10.1021/jm049796t Sodium-dependent dopamine transporter 2
11300876 10.1021/jm000311k Sodium-dependent dopamine transporter 2
12747792 10.1021/jm020561w Monoamine transporters; serotonin & dopamine 1
15456254 10.1021/jm049796t No relevant target 1
11300876 10.1021/jm000311k Sodium-dependent serotonin transporter 1
12699762 10.1016/s0960-894x(03)00169-0 Rattus norvegicus 1
12699762 10.1016/s0960-894x(03)00169-0 Norepinephrine transporter 1
12699762 10.1016/s0960-894x(03)00169-0 Sodium-dependent serotonin transporter 1
12699762 10.1016/s0960-894x(03)00169-0 Sodium-dependent dopamine transporter 1
12747792 10.1021/jm020561w Unchecked 1
12747792 10.1021/jm020561w Monoamine transporters; Norepininephrine & dopamine 1
11527726 10.1016/s0960-894x(01)00443-7 Sodium-dependent dopamine transporter 1
12747792 10.1021/jm020561w Rattus norvegicus 1
12747792 10.1021/jm020561w Norepinephrine transporter 1
12747792 10.1021/jm020561w Sodium-dependent serotonin transporter 1
12747792 10.1021/jm020561w Sodium-dependent dopamine transporter 1
11527726 10.1016/s0960-894x(01)00443-7 Monoamine transporters; Norepinephrine & dopamine 1
11527726 10.1016/s0960-894x(01)00443-7 Monoamine transporters; serotonin & dopamine 1
11527726 10.1016/s0960-894x(01)00443-7 Rattus norvegicus 1
11527726 10.1016/s0960-894x(01)00443-7 Norepinephrine transporter 1

Data from ChEMBL 36 via Core Engine