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Compound Detail

CHEMBL40607

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Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40607
Phase Preclinical
Structure Type MOL
InChI Key KQGGYEZSINLKFH-UHFFFAOYSA-N
4
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
4.87
ALogP
2
HBA
2
HBD
24.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN2
MW 374.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.30

Activity Summary

IC50 20 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.67 7.485 21.2 6
Rattus norvegicus
CHEMBL376
 IC50 7.54 7.2975 28.9 4
Norepinephrine transporter
CHEMBL304
 IC50 5.99 5.81 1020.0 5
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.88 5.722 1330.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 21.2 nM 7.67 Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 bind... 11527726
Rattus norvegicus IC50 = 28.9 nM 7.54 Inhibition of [3H]dopamine reuptake in rat cytosol 11527726
Sodium-dependent dopamine transporter IC50 = 30.0 nM 7.52 Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 bind... 11527726
Sodium-dependent dopamine transporter IC50 = 32.5 nM 7.49 Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 d... 12747792
Sodium-dependent dopamine transporter IC50 = 32.5 nM 7.49 Inhibition of binding of [3H]WIN-35 428 to (DAT) dopamine transporter in rat str... 12699762
Sodium-dependent dopamine transporter IC50 = 33.8 nM 7.47 Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum 15456254
Rattus norvegicus IC50 = 45.7 nM 7.34 Inhibition of DAT uptake was determined by measuring the [3H]DA accumulation in ... 12747792
Rattus norvegicus IC50 = 45.7 nM 7.34 Inhibition of [3H]DA dopamine (DA) reuptake activity 12699762
Sodium-dependent dopamine transporter IC50 = 53.8 nM 7.27 Concentration required to inhibit [3H]DA (dopamine) uptake into rat striatal syn... 15456254
Rattus norvegicus IC50 = 106.0 nM 6.97 Inhibition of [3H]dopamine reuptake in rat cytosol 11527726
Norepinephrine transporter IC50 = 1020.0 nM 5.99 Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxe... 12747792
Norepinephrine transporter IC50 = 1020.0 nM 5.99 Inhibition of binding of [3H]nisoxetine to (NET) norepinephrine transporter in r... 12699762
Sodium-dependent serotonin transporter IC50 = 1330.0 nM 5.88 Binding affinity was evaluated by measuring inhibiting the binding of [3H]citalo... 11527726
Sodium-dependent serotonin transporter IC50 = 1330.0 nM 5.88 Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral co... 15456254
Norepinephrine transporter IC50 = 1349.0 nM 5.87 Binding affinity was evaluated by measuring inhibiting the binding of [3H]nisoxe... 11527726
Norepinephrine transporter IC50 = 1420.0 nM 5.85 Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebr... 15456254
Sodium-dependent serotonin transporter IC50 = 2220.0 nM 5.65 Binding affinity at serotonin transporter in rat striatum by [3H]citalopram disp... 12747792
Sodium-dependent serotonin transporter IC50 = 2220.0 nM 5.65 Inhibition of binding of [3H]citalopram to (SERT) serotonin transporter in rat s... 12699762
Sodium-dependent serotonin transporter IC50 = 2810.0 nM 5.55 Binding affinity was evaluated by measuring inhibiting the binding of [3H]citalo... 11527726
Norepinephrine transporter IC50 = 4470.0 nM 5.35 Binding affinity was evaluated by measuring inhibiting the binding of [3H]nisoxe... 11527726

Literature References

PubMed DOI Target Context # Activities
11527726 10.1016/s0960-894x(01)00443-7 Sodium-dependent serotonin transporter 2
11527726 10.1016/s0960-894x(01)00443-7 Norepinephrine transporter 2
11527726 10.1016/s0960-894x(01)00443-7 Rattus norvegicus 2
11527726 10.1016/s0960-894x(01)00443-7 Monoamine transporters; serotonin & dopamine 2
11527726 10.1016/s0960-894x(01)00443-7 Monoamine transporters; Norepinephrine & dopamine 2
11527726 10.1016/s0960-894x(01)00443-7 Sodium-dependent dopamine transporter 2
15456254 10.1021/jm049796t Sodium-dependent dopamine transporter 2
15456254 10.1021/jm049796t Norepinephrine transporter 1
15456254 10.1021/jm049796t 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
12747792 10.1021/jm020561w Monoamine transporters; serotonin & dopamine 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

Data from ChEMBL 36 via Core Engine