Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL72292

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72292
Phase Preclinical
Structure Type MOL
InChI Key XKXPMSXRABANAG-UHFFFAOYSA-N
10
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
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 -0.63

Activity Summary

IC50 16 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 8.1 7.735 8.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.92 7.92 12.0 2
D(2) dopamine receptor
CHEMBL339
 IC50 7.51 7.51 31.0 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 IC50 7.47 7.47 34.0 2
Histamine H1 receptor
CHEMBL4701
 IC50 7.33 7.33 47.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 7.28 7.28 53.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 7.19 7.19 64.0 2
D(4) dopamine receptor
CHEMBL219
 IC50 6.92 6.92 120.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.85 6.85 140.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A IC50 = 8.0 nM 8.1 Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat... 9406603
Adrenergic receptor alpha-1 IC50 = 12.0 nM 7.92 Binding affinity towards alpha-1 adrenergic receptor from rat brain membranes us... 10377229
Adrenergic receptor alpha-1 IC50 = 12.0 nM 7.92 Inhibition of [3H]prazosin binding to Alpha-1 adrenergic receptor in rat brain m... 9406603
D(2) dopamine receptor IC50 = 31.0 nM 7.51 Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]s... 10377229
D(2) dopamine receptor IC50 = 31.0 nM 7.51 Inhibitory binding of [3H]spiperone to Dopamine receptor D2 in membranes from ra... 9406603
5-hydroxytryptamine receptor 2C IC50 = 34.0 nM 7.47 Binding affinity towards 5-HT2C receptor from rat using [3H]mesulergine as radio... 10377229
5-hydroxytryptamine receptor 2C IC50 = 34.0 nM 7.47 Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat ... 9406603
5-hydroxytryptamine receptor 2A IC50 = 43.0 nM 7.37 Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex... 10377229
Histamine H1 receptor IC50 = 47.0 nM 7.33 Binding affinity towards histamine H1 receptor from rat brain membranes using [3... 10377229
Histamine H1 receptor IC50 = 47.0 nM 7.33 Inhibitory binding of [3H]mepyramine to histamine H1 receptors in rat brain memb... 9406603
D(3) dopamine receptor IC50 = 53.0 nM 7.28 Binding affinity towards human Dopamine receptor D3 10377229
D(1A) dopamine receptor IC50 = 64.0 nM 7.19 Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23... 10377229
D(1A) dopamine receptor IC50 = 64.0 nM 7.19 Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from ra... 9406603
D(4) dopamine receptor IC50 = 120.0 nM 6.92 Binding affinity towards human D4.2 receptor 10377229
D(2) dopamine receptor IC50 = 140.0 nM 6.85 Binding affinity towards human Dopamine receptor D2 10377229
Muscarinic acetylcholine receptor M1 IC50 = 1200.0 nM 5.92 Inhibitory binding of [3H]pirenzepine to human Muscarinic acetylcholine receptor... 9406603

Literature References

PubMed DOI Target Context # Activities
9406603 10.1021/jm9704457 Rattus norvegicus 6
10377229 10.1021/jm991005d Mus musculus 2
10377229 10.1021/jm991005d Unchecked 2
10377229 10.1021/jm991005d ADMET 2
10377229 10.1021/jm991005d Rattus norvegicus 2
10377229 10.1021/jm991005d D(2) dopamine receptor 2
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 No relevant target 1
10377229 10.1021/jm991005d D(4) dopamine receptor 1
10377229 10.1021/jm991005d D(3) dopamine receptor 1
9406603 10.1021/jm9704457 D(1A) dopamine receptor 1
9406603 10.1021/jm9704457 D(2) dopamine receptor 1
9406603 10.1021/jm9704457 5-hydroxytryptamine receptor 2A 1
9406603 10.1021/jm9704457 5-hydroxytryptamine receptor 2C 1
9406603 10.1021/jm9704457 Histamine H1 receptor 1
- 10.6019/CHEMBL3301361 ADMET 1

Data from ChEMBL 36 via Core Engine