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Compound Detail

CHEMBL4085107

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CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085107
Phase Preclinical
Structure Type MOL
InChI Key LQMGKXYFUDTDEN-FOMRGXAKSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

544.6
MW (Da)
6.58
ALogP
4
HBA
1
HBD
54.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H34F2N2O3
MW 544.64
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.21

Activity Summary

Ki 6 meas. best 7.58
IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.58 7.58 26.1 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.83 6.43 147.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.13 6.13 746.0 1
Unchecked
CHEMBL612545
 Ki 5.97 5.905 1080.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 26.1 nM 7.58 Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by... 29227643
Sodium-dependent dopamine transporter Ki = 147.0 nM 6.83 Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African gre... 29227643
Sodium-dependent serotonin transporter Ki = 746.0 nM 6.13 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 29227643
Sodium-dependent dopamine transporter Ki = 944.0 nM 6.03 Inhibition of [3H]DA uptake at wild type human DAT expressed in African green mo... 29227643
Unchecked Ki = 1080.0 nM 5.97 Inhibition of [3H]WIN5428 uptake at human DAT Y56F mutant expressed in African g... 29227643
Unchecked Ki = 1450.0 nM 5.84 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 29227643
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 14000.0 nM 4.85 Displacement of [3H]Dofetilide from human ERG expressed in HEK cells after 180 m... 29227643

Literature References

PubMed DOI Target Context # Activities
29227643 10.1021/acs.jmedchem.7b01454 Unchecked 6
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