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Compound Detail

CHEMBL429015

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CC(C)[C@@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429015
Phase Preclinical
Structure Type MOL
InChI Key FJEFLHYWSUMBKN-GVWQBGCGSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
5.05
ALogP
3
HBA
1
HBD
38.5
PSA (Ų)
0.69
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32F2N2O
MW 414.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.15

Activity Summary

Ki 8 meas. best 7.88
IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.88 7.565 13.2 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.09 6.985 81.0 2
Unchecked
CHEMBL612545
 Ki 6.51 6.09 307.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.66 5.66 2180.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.41 5.41 3870.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.36 5.36 4360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 13.2 nM 7.88 Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by... 29227643
Sodium-dependent dopamine transporter Ki = 56.4 nM 7.25 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 81.0 nM 7.09 Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African gre... 29227643
Sodium-dependent dopamine transporter Ki = 133.0 nM 6.88 Inhibition of [3H]DA uptake at wild type human DAT expressed in African green mo... 29227643
Unchecked Ki = 307.0 nM 6.51 Inhibition of [3H]WIN5428 uptake at human DAT Y56F mutant expressed in African g... 29227643
Unchecked Ki = 2130.0 nM 5.67 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 29227643
Muscarinic acetylcholine receptor M1 Ki = 2180.0 nM 5.66 Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate... 10737741
Sodium-dependent serotonin transporter Ki = 3870.0 nM 5.41 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 29227643
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4360.0 nM 5.36 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 4
29227643 10.1021/acs.jmedchem.7b01454 Sodium-dependent dopamine transporter 3
10737741 10.1021/jm990265s Sodium-dependent dopamine transporter 1
10737741 10.1021/jm990265s Muscarinic acetylcholine receptor M1 1
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