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Compound Detail

CHEMBL3085021

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NCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085021
Phase Preclinical
Structure Type MOL
InChI Key HKONLYZKJHOXAP-AERCQKQUSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.02
ALogP
3
HBA
1
HBD
38.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26F2N2O
MW 372.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.32

Activity Summary

Ki 8 meas. best 8.25
IC50 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.25 7.99 5.6 3
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.59 7.59 25.7 1
Rattus norvegicus
CHEMBL376
 IC50 7.58 7.58 26.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.9 5.9 1250.0 2
Norepinephrine transporter
CHEMBL304
 Ki 5.85 5.85 1420.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 5.59 nM 8.25 Displacement of [3H]WIN-from DAT in rat brain membrane 16213721
Sodium-dependent dopamine transporter Ki = 13.9 nM 7.86 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 13.9 nM 7.86 Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacem... 15189035
Sodium-dependent dopamine transporter Ki = 25.7 nM 7.59 Ability of compound to inhibit dopamine uptake of receptor was determined 15808487
Rattus norvegicus IC50 = 26.0 nM 7.58 Compound was tested for inhibition of [3H]dopamine uptake (DAUI) in rat synaptos... 15189035
Muscarinic acetylcholine receptor M1 Ki = 1250.0 nM 5.9 Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate... 10737741
Muscarinic acetylcholine receptor M1 Ki = 1250.0 nM 5.9 Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displ... 15189035
Norepinephrine transporter Ki = 1420.0 nM 5.85 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brai... 15189035
Sodium-dependent serotonin transporter Ki = 4600.0 nM 5.34 Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displa... 15189035

Literature References

PubMed DOI Target Context # Activities
10737741 10.1021/jm990265s Sodium-dependent dopamine transporter 1
10737741 10.1021/jm990265s Muscarinic acetylcholine receptor M1 1
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
16213721 10.1016/j.bmcl.2005.08.111 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine