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Compound Detail

CHEMBL12227

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Fc1ccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12227
Phase Preclinical
Structure Type MOL
InChI Key CYUGXTVDOUZASH-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
6.70
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31F2NO
MW 447.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.40

Activity Summary

Ki 7 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.38 7.1333 41.9 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.87 6.69 136.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.43 6.43 375.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.45 5.45 3520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 41.9 nM 7.38 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 41.9 nM 7.38 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 = 230.0 nM 6.64 In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... 9435902
Muscarinic acetylcholine receptor M1 Ki = 312.0 nM 6.51 Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate... 10737741
Sodium-dependent serotonin transporter Ki = 375.0 nM 6.43 Compound is evaluated for binding to Serotonin transporter using [3H]citalopram ... 9435902
Sodium-dependent noradrenaline transporter Ki = 3520.0 nM 5.45 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
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