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Compound Detail

CHEMBL4090416

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CN(C)CCN1C2CCC1CC(NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090416
Phase Preclinical
Structure Type MOL
InChI Key TUKRLSWWPGKJAA-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.20
ALogP
3
HBA
1
HBD
18.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31F2N3
MW 399.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.92

Activity Summary

Ki 6 meas. best 7.84
IC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.84 7.84 14.3 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.8 7.6 16.0 2
Unchecked
CHEMBL612545
 Ki 6.7 6.05 202.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.26 5.26 5480.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 14.3 nM 7.84 Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by... 29227643
Sodium-dependent dopamine transporter Ki = 16.0 nM 7.8 Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African gre... 29227643
Sodium-dependent dopamine transporter Ki = 40.0 nM 7.4 Inhibition of [3H]DA uptake at wild type human DAT expressed in African green mo... 29227643
Unchecked Ki = 202.0 nM 6.7 Inhibition of [3H]WIN5428 uptake at human DAT Y56F mutant expressed in African g... 29227643
Unchecked Ki = 4010.0 nM 5.4 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 29227643
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5480.0 nM 5.26 Displacement of [3H]Dofetilide from human ERG expressed in HEK cells after 180 m... 29227643
Sodium-dependent serotonin transporter Ki = 12000.0 nM 4.92 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 29227643

Literature References

PubMed DOI Target Context # Activities
29227643 10.1021/acs.jmedchem.7b01454 Unchecked 4
29227643 10.1021/acs.jmedchem.7b01454 Sodium-dependent dopamine transporter 3
29227643 10.1021/acs.jmedchem.7b01454 Sodium-dependent serotonin transporter 1
29227643 10.1021/acs.jmedchem.7b01454 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine