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Compound Detail

CHEMBL11776

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Fc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11776
Phase Preclinical
Structure Type MOL
InChI Key ZBKITZYQNFJNIF-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
4.35
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F2NO
MW 329.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.09

Activity Summary

Ki 6 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.01 7.97 9.7 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.81 6.75 156.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 9.7 nM 8.01 In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... 9435902
Sodium-dependent dopamine transporter Ki = 11.2 nM 7.95 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 11.2 nM 7.95 Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... 9435902
Muscarinic acetylcholine receptor M1 Ki = 156.0 nM 6.81 Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat 9435902
Muscarinic acetylcholine receptor M1 Ki = 203.0 nM 6.69 Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate... 10737741
Sodium-dependent serotonin transporter Ki = 2100.0 nM 5.68 Compound is evaluated for binding to Serotonin transporter using [3H]citalopram ... 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