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Compound Detail

CHEMBL112528

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O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112528
Phase Preclinical
Structure Type MOL
InChI Key AHIVDMYTJFPCST-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
4.89
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29F2N3O2
MW 477.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.83

Activity Summary

Ki 5 meas. best 7.9
IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.9 7.9 12.6 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.85 7.85 14.1 1
Rattus norvegicus
CHEMBL376
 IC50 7.85 7.85 14.2 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.41 6.41 394.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.24 6.24 572.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.19 6.19 652.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 12.6 nM 7.9 Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacem... 15189035
Rattus norvegicus IC50 = 14.2 nM 7.85 Compound was tested for inhibition of [3H]dopamine uptake (DAUI) in rat synaptos... 15189035
Sodium-dependent dopamine transporter Ki = 14.13 nM 7.85 Ability of compound to inhibit dopamine uptake of receptor was determined 15808487
Muscarinic acetylcholine receptor M1 Ki = 394.0 nM 6.41 Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displ... 15189035
Sodium-dependent serotonin transporter Ki = 572.0 nM 6.24 Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displa... 15189035
Norepinephrine transporter Ki = 652.0 nM 6.19 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brai... 15189035

Literature References

PubMed DOI Target Context # Activities
15189035 10.1021/jm030646c Sodium-dependent dopamine transporter 1
15189035 10.1021/jm030646c Sodium-dependent serotonin transporter 1
15189035 10.1021/jm030646c Norepinephrine transporter 1
15189035 10.1021/jm030646c Muscarinic acetylcholine receptor M1 1
15189035 10.1021/jm030646c Rattus norvegicus 1
15189035 10.1021/jm030646c Monoamine transporters; serotonin & dopamine 1
15189035 10.1021/jm030646c Monoamine transporters; Norepininephrine & dopamine 1
15189035 10.1021/jm030646c Unchecked 1
15189035 10.1021/jm030646c No relevant target 1
15808487 10.1016/j.bmcl.2005.02.012 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine