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Compound Detail

CHEMBL3084884

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CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084884
Phase Preclinical
Structure Type MOL
InChI Key DAAKBMHWKLVSKY-PMOLBWCYSA-N
8
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

376.3
MW (Da)
5.72
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23Cl2NO
MW 376.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.02

Activity Summary

Ki 19 meas. best 7.76
IC50 4 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.76 7.71 17.5 6
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.63 7.63 23.4 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.63 7.29 23.4 3
Rattus norvegicus
CHEMBL376
 IC50 7.63 7.63 23.4 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.46 7.3725 35.0 4
D(3) dopamine receptor
CHEMBL234
 Ki 6.66 6.66 220.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 5.83 5.83 1490.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.79 5.79 1640.0 3
Norepinephrine transporter
CHEMBL304
 Ki 5.53 5.53 2980.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 17.5 nM 7.76 Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain 17034144
Sodium-dependent dopamine transporter Ki = 20.0 nM 7.7 Displacement of [3H]WIN-35428 binding to the dopamine transporter in rat caudate... 10479283
Sodium-dependent dopamine transporter Ki = 20.0 nM 7.7 Affinity for rat dopamine transporter using [3H]WIN-35428 displacement. 7562926
Sodium-dependent dopamine transporter Ki = 20.0 nM 7.7 Binding affinity for dopamine transporter was determined in vitro in rat brain u... 11170654
Sodium-dependent dopamine transporter Ki = 20.0 nM 7.7 Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacem... 15189035
Sodium-dependent dopamine transporter Ki = 19.95 nM 7.7 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Sodium-dependent dopamine transporter IC50 = 23.4 nM 7.63 Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat brain 17034144
Rattus norvegicus IC50 = 23.4 nM 7.63 Compound was tested for inhibition of [3H]dopamine uptake (DAUI) in rat synaptos... 15189035
Sodium-dependent dopamine transporter Ki = 23.44 nM 7.63 Ability of compound to inhibit dopamine uptake of receptor was determined 15808487
Muscarinic acetylcholine receptor M1 Ki = 35.0 nM 7.46 Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement. 7562926
Muscarinic acetylcholine receptor M1 Ki = 40.6 nM 7.39 Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain 17034144
Muscarinic acetylcholine receptor M1 Ki = 47.9 nM 7.32 Binding affinity for muscarinic m1 receptor was determined in vitro in rat brain... 11170654
Muscarinic acetylcholine receptor M1 Ki = 47.9 nM 7.32 Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displ... 15189035
Sodium-dependent dopamine transporter IC50 = 75.0 nM 7.12 Inhibition of [3H]dopamine uptake in rat caudate putamen. 7562926
Sodium-dependent dopamine transporter IC50 = 75.0 nM 7.12 Inhibition of [3H]dopamine uptake in rat caudate putamen tissue. 10479283
D(3) dopamine receptor Ki = 220.0 nM 6.66 Binding affinity at dopamine receptor D3 11543687
Muscarinic acetylcholine receptor M2 Ki = 1490.0 nM 5.83 Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement. 7562926
Sodium-dependent serotonin transporter Ki = 1640.0 nM 5.79 Binding affinity for serotonin transporter was determined in vitro in rat brain ... 11170654
Sodium-dependent serotonin transporter Ki = 1640.0 nM 5.79 Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displa... 15189035
Sodium-dependent serotonin transporter Ki = 1640.0 nM 5.79 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain 17034144

Literature References

PubMed DOI Target Context # Activities
10479283 10.1021/jm980701v Sodium-dependent dopamine transporter 2
17034144 10.1021/jm060762q Sodium-dependent dopamine transporter 2
7562926 10.1021/jm00020a006 Sodium-dependent dopamine transporter 2
15189035 10.1021/jm030646c Sodium-dependent dopamine transporter 1
11543687 10.1021/jm010146o D(3) dopamine receptor 1
17034144 10.1021/jm060762q Unchecked 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
11170654 10.1021/jm000417f Muscarinic acetylcholine receptor M1 1
11170654 10.1021/jm000417f Norepinephrine transporter 1
11170654 10.1021/jm000417f Sodium-dependent serotonin transporter 1
11170654 10.1021/jm000417f Sodium-dependent dopamine transporter 1
7562926 10.1021/jm00020a006 Muscarinic acetylcholine receptor M2 1
7562926 10.1021/jm00020a006 Muscarinic acetylcholine receptor M1 1
7562926 10.1021/jm00020a006 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine