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Compound Detail

CHEMBL2308105

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Fc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2308105
Phase Preclinical
Structure Type MOL
InChI Key FJCIWANMQSLZNY-WLNZHLEZSA-N
9
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
7.09
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33F2NO
MW 461.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.35

Activity Summary

Ki 16 meas. best 8.07
IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.07 7.96 8.5 6
D(3) dopamine receptor
CHEMBL234
 Ki 7.86 7.86 13.8 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.41 7.41 38.9 1
Rattus norvegicus
CHEMBL376
 IC50 7.41 7.41 39.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.17 7.17 68.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.09 7.09 81.3 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.42 6.42 376.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.32 6.2667 483.0 3
Norepinephrine transporter
CHEMBL304
 Ki 5.66 5.66 2210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 8.51 nM 8.07 The compound was tested for binding affinity towards dopamine transporter in rat... -
Sodium-dependent dopamine transporter Ki = 8.51 nM 8.07 Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putam... 10737741
Sodium-dependent dopamine transporter Ki = 8.51 nM 8.07 Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caud... 11728190
Sodium-dependent dopamine transporter Ki = 8.51 nM 8.07 Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate puta... 9435902
Sodium-dependent dopamine transporter Ki = 8.51 nM 8.07 Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacem... 15189035
D(3) dopamine receptor Ki = 13.8 nM 7.86 Binding affinity at dopamine receptor D3 11543687
Rattus norvegicus IC50 = 39.0 nM 7.41 Compound was tested for inhibition of [3H]dopamine uptake (DAUI) in rat synaptos... 15189035
Sodium-dependent dopamine transporter Ki = 39.0 nM 7.41 In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]D... 9435902
Sodium-dependent dopamine transporter Ki = 38.9 nM 7.41 Ability of compound to inhibit dopamine uptake of receptor was determined 15808487
D(4) dopamine receptor Ki = 68.1 nM 7.17 Binding affinity at human dopamine receptor D4 11543687
D(2) dopamine receptor Ki = 81.3 nM 7.09 Binding affinity at human dopamine receptor D2 11543687
Sodium-dependent serotonin transporter Ki = 376.0 nM 6.42 Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displa... 15189035
Muscarinic acetylcholine receptor M1 Ki = 483.0 nM 6.32 Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat 9435902
Muscarinic acetylcholine receptor M1 Ki = 575.5 nM 6.24 Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate... 10737741
Muscarinic acetylcholine receptor M1 Ki = 576.0 nM 6.24 Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displ... 15189035
Norepinephrine transporter Ki = 2210.0 nM 5.66 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brai... 15189035

Literature References

PubMed DOI Target Context # Activities
9435902 10.1021/jm970525a Sodium-dependent dopamine transporter 2
9435902 10.1021/jm970525a Muscarinic acetylcholine receptor M1 1
19419864 10.1016/j.bmcl.2009.03.164 Unchecked 1
15189035 10.1021/jm030646c No relevant target 1
15189035 10.1021/jm030646c Unchecked 1
15189035 10.1021/jm030646c Monoamine transporters; Norepininephrine & dopamine 1
15189035 10.1021/jm030646c Monoamine transporters; serotonin & dopamine 1
15189035 10.1021/jm030646c Rattus norvegicus 1
15189035 10.1021/jm030646c Muscarinic acetylcholine receptor M1 1
15189035 10.1021/jm030646c Norepinephrine transporter 1
15189035 10.1021/jm030646c Sodium-dependent serotonin transporter 1
15189035 10.1021/jm030646c Sodium-dependent dopamine transporter 1
11543687 10.1021/jm010146o D(3) dopamine receptor 1
11728190 10.1021/jm0101904 Sodium-dependent dopamine transporter 1
10737741 10.1021/jm990265s Muscarinic acetylcholine receptor M1 1
10737741 10.1021/jm990265s Sodium-dependent dopamine transporter 1
- 10.1016/S0960-894X(97)10139-1 Sodium-dependent dopamine transporter 1
11543687 10.1021/jm010146o Dopamine receptors; D3 & D4 1
11543687 10.1021/jm010146o Dopamine receptors; D2 & D3 1
11543687 10.1021/jm010146o D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine