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Compound Detail

CHEMBL440272

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Fc1ccc(C(OC2CC3CCC(C2)N3CC2CC2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440272
Phase Preclinical
Structure Type MOL
InChI Key PMCPPYXVCCGLLE-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
5.48
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.66
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 C24H27F2NO
MW 383.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.33

Activity Summary

Ki 10 meas. best 7.61
IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.61 7.335 24.6 4
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.87 6.73 136.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.92 5.885 1190.0 2
Unchecked
CHEMBL612545
 Ki 5.79 5.79 1640.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.4 5.4 3960.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.32 5.32 4790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 24.6 nM 7.61 Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by... 29227643
Sodium-dependent dopamine transporter Ki = 32.4 nM 7.49 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 32.4 nM 7.49 Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... 9435902
Muscarinic acetylcholine receptor M1 Ki = 136.0 nM 6.87 Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat 9435902
Sodium-dependent dopamine transporter Ki = 180.0 nM 6.75 In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... 9435902
Muscarinic acetylcholine receptor M1 Ki = 257.0 nM 6.59 Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate... 10737741
Sodium-dependent serotonin transporter Ki = 1190.0 nM 5.92 Compound is evaluated for binding to Serotonin transporter using [3H]citalopram ... 9435902
Sodium-dependent serotonin transporter Ki = 1420.0 nM 5.85 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 29227643
Unchecked Ki = 1640.0 nM 5.79 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 29227643
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3960.0 nM 5.4 Displacement of [3H]Dofetilide from human ERG expressed in HEK cells after 180 m... 29227643
Sodium-dependent noradrenaline transporter Ki = 4790.0 nM 5.32 Compound was evaluated for binding to Norepinephrine Transporter (NET) using [3H... 9435902

Literature References

PubMed DOI Target Context # Activities
9435902 10.1021/jm970525a Sodium-dependent dopamine transporter 2
29227643 10.1021/acs.jmedchem.7b01454 Unchecked 2
10737741 10.1021/jm990265s Sodium-dependent dopamine transporter 1
10737741 10.1021/jm990265s Muscarinic acetylcholine receptor M1 1
9435902 10.1021/jm970525a Sodium-dependent noradrenaline transporter 1
9435902 10.1021/jm970525a Sodium-dependent serotonin transporter 1
9435902 10.1021/jm970525a Muscarinic acetylcholine receptor M1 1
29227643 10.1021/acs.jmedchem.7b01454 Sodium-dependent serotonin transporter 1
29227643 10.1021/acs.jmedchem.7b01454 Sodium-dependent dopamine transporter 1
29227643 10.1021/acs.jmedchem.7b01454 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine