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Compound Detail

CHEMBL417249

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C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417249
Phase Preclinical
Structure Type MOL
InChI Key WDOKGNOTOAMJEX-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
5.25
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.64
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 C23H25F2NO
MW 369.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.28

Activity Summary

Ki 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.85 7.63 14.0 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.9 6.825 126.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.89 6.89 130.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.84 5.84 1450.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.23 5.23 5920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 14.0 nM 7.85 In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... 9435902
Sodium-dependent dopamine transporter Ki = 29.9 nM 7.52 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 29.9 nM 7.52 Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... 9435902
Muscarinic acetylcholine receptor M1 Ki = 126.0 nM 6.9 Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat 9435902
D(3) dopamine receptor Ki = 130.0 nM 6.89 Binding affinity at dopamine receptor D3 11543687
Muscarinic acetylcholine receptor M1 Ki = 177.0 nM 6.75 Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate... 10737741
Sodium-dependent serotonin transporter Ki = 1450.0 nM 5.84 Compound is evaluated for binding to Serotonin transporter using [3H]citalopram ... 9435902
Sodium-dependent noradrenaline transporter Ki = 5920.0 nM 5.23 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
11543687 10.1021/jm010146o D(3) dopamine receptor 1
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

Data from ChEMBL 36 via Core Engine