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Compound Detail

CHEMBL310712

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CN1CCN(C2=Nc3cc(OS(=O)(=O)C(F)(F)F)ccc3Nc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310712
Phase Preclinical
Structure Type MOL
InChI Key RDPIPNDQCUEYHW-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
3.30
ALogP
7
HBA
1
HBD
74.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3N4O3S
MW 440.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.62

Activity Summary

IC50 12 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 7.46 7.46 35.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 6.26 6.26 550.0 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 IC50 6.21 6.21 620.0 2
Histamine H1 receptor
CHEMBL4701
 IC50 6.14 6.14 720.0 2
D(1A) dopamine receptor
CHEMBL265
 IC50 6.03 6.03 930.0 2
D(2) dopamine receptor
CHEMBL339
 IC50 5.09 5.09 8100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 35.0 nM 7.46 Inhibition of binding of 1.0 nM [3H]pirenzepine to cloned human Muscarinic acety... 10377229
Muscarinic acetylcholine receptor M1 IC50 = 35.0 nM 7.46 Inhibitory binding of [3H]pirenzepine to human Muscarinic acetylcholine receptor... 9406603
5-hydroxytryptamine receptor 2A IC50 = 550.0 nM 6.26 Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex... 10377229
5-hydroxytryptamine receptor 2A IC50 = 550.0 nM 6.26 Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat... 9406603
5-hydroxytryptamine receptor 2C IC50 = 620.0 nM 6.21 Binding affinity towards 5-HT2C receptor from rat using [3H]mesulergine as radio... 10377229
5-hydroxytryptamine receptor 2C IC50 = 620.0 nM 6.21 Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat ... 9406603
Histamine H1 receptor IC50 = 720.0 nM 6.14 Binding affinity towards histamine H1 receptor from rat brain membranes using [3... 10377229
Histamine H1 receptor IC50 = 720.0 nM 6.14 Inhibitory binding of [3H]mepyramine to histamine H1 receptors in rat brain memb... 9406603
D(1A) dopamine receptor IC50 = 930.0 nM 6.03 Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23... 10377229
D(1A) dopamine receptor IC50 = 930.0 nM 6.03 Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from ra... 9406603
D(2) dopamine receptor IC50 = 8100.0 nM 5.09 Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]s... 10377229
D(2) dopamine receptor IC50 = 8100.0 nM 5.09 Inhibitory binding of [3H]spiperone to Dopamine receptor D2 in membranes from ra... 9406603

Literature References

PubMed DOI Target Context # Activities
10377229 10.1021/jm991005d D(2) dopamine receptor 2
10377229 10.1021/jm991005d Adrenergic receptor alpha-1 1
9406603 10.1021/jm9704457 Muscarinic acetylcholine receptor M1 1
9406603 10.1021/jm9704457 Adrenergic receptor alpha-1 1
9406603 10.1021/jm9704457 Histamine H1 receptor 1
9406603 10.1021/jm9704457 5-hydroxytryptamine receptor 2C 1
9406603 10.1021/jm9704457 5-hydroxytryptamine receptor 2A 1
9406603 10.1021/jm9704457 D(2) dopamine receptor 1
9406603 10.1021/jm9704457 D(1A) dopamine receptor 1
10377229 10.1021/jm991005d Muscarinic acetylcholine receptor M1 1
10377229 10.1021/jm991005d No relevant target 1
10377229 10.1021/jm991005d Histamine H1 receptor 1
10377229 10.1021/jm991005d 5-hydroxytryptamine receptor 2C 1
10377229 10.1021/jm991005d 5-hydroxytryptamine receptor 2A 1
10377229 10.1021/jm991005d D(4) dopamine receptor 1
10377229 10.1021/jm991005d D(3) dopamine receptor 1
10377229 10.1021/jm991005d D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine