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Compound Detail

CHEMBL73589

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CN1CCN(C2=Nc3ccccc3Sc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73589
Phase Preclinical
Structure Type MOL
InChI Key PZIGTEKDSRHYIT-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
3.71
ALogP
7
HBA
0
HBD
62.2
PSA (Ų)
0.51
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 C19H18F3N3O3S2
MW 457.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

IC50 9 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 8.44 8.44 3.6 1
D(3) dopamine receptor
CHEMBL234
 IC50 8.1 8.1 8.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.64 7.64 23.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 7.5 7.5 32.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 6.96 6.96 110.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 IC50 6.55 6.55 280.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 6.34 6.34 460.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 IC50 = 3.6 nM 8.44 Binding affinity towards alpha-1 adrenergic receptor from rat brain membranes us... 10377229
D(3) dopamine receptor IC50 = 8.0 nM 8.1 Binding affinity towards human Dopamine receptor D3 10377229
D(2) dopamine receptor IC50 = 23.0 nM 7.64 Binding affinity towards human Dopamine receptor D2 10377229
D(2) dopamine receptor IC50 = 32.0 nM 7.5 Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]s... 10377229
D(1A) dopamine receptor IC50 = 100.0 nM 7.0 Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23... 10377229
5-hydroxytryptamine receptor 2A IC50 = 110.0 nM 6.96 Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex... 10377229
5-hydroxytryptamine receptor 2C IC50 = 280.0 nM 6.55 Binding affinity towards 5-HT2C receptor from rat using [3H]mesulergine as radio... 10377229
Muscarinic acetylcholine receptor M1 IC50 = 460.0 nM 6.34 Inhibition of binding of 1.0 nM [3H]pirenzepine to cloned human Muscarinic acety... 10377229
D(4) dopamine receptor IC50 = 570.0 nM 6.24 Binding affinity towards human D4.2 receptor 10377229

Literature References

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

Data from ChEMBL 36 via Core Engine