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Compound Detail

CHEMBL4074774

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CN1C2CCC1[C@@H](c1cc(-c3ccccc3)no1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074774
Phase Preclinical
Structure Type MOL
InChI Key XOVAXDRXQONSIA-WKYFEGLOSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
6.74
ALogP
4
HBA
0
HBD
38.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28F2N2O2
MW 486.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.38

Activity Summary

Ki 12 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.84 7.53 14.4 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.55 6.485 28.0 4
Unchecked
CHEMBL612545
 Ki 6.74 6.135 183.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.88 5.65 1320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 14.4 nM 7.84 Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by... 29227643
Sodium-dependent dopamine transporter Ki = 28.0 nM 7.55 Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African gre... 29227643
Sodium-dependent dopamine transporter Ki = 60.8 nM 7.22 Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by... 29227643
Unchecked Ki = 183.0 nM 6.74 Inhibition of [3H]WIN5428 uptake at human DAT Y56F mutant expressed in African g... 29227643
Sodium-dependent dopamine transporter Ki = 212.0 nM 6.67 Inhibition of [3H]DA uptake at wild type human DAT expressed in African green mo... 29227643
Unchecked Ki = 413.0 nM 6.38 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 29227643
Unchecked Ki = 1100.0 nM 5.96 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 29227643
Sodium-dependent dopamine transporter Ki = 1300.0 nM 5.89 Inhibition of [3H]DA uptake at wild type human DAT expressed in African green mo... 29227643
Sodium-dependent serotonin transporter Ki = 1320.0 nM 5.88 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 29227643
Sodium-dependent dopamine transporter Ki = 1480.0 nM 5.83 Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African gre... 29227643
Unchecked Ki = 3490.0 nM 5.46 Inhibition of [3H]WIN5428 uptake at human DAT Y56F mutant expressed in African g... 29227643
Sodium-dependent serotonin transporter Ki = 3830.0 nM 5.42 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 Sodium-dependent dopamine transporter 6
29227643 10.1021/acs.jmedchem.7b01454 Unchecked 6
29227643 10.1021/acs.jmedchem.7b01454 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine