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

CHEMBL497054

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
Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccsc3)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497054
Phase Preclinical
Structure Type MOL
InChI Key GVERGJNQZKUDON-ZIAGYGMSSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.45
ALogP
2
HBA
2
HBD
27.8
PSA (Ų)
0.72
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 C17H16F2N2S
MW 318.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.03

Activity Summary

Ki 6 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.96 9.96 0.1 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.55 8.55 2.8 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.3 7.3 50.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.82 5.82 1500.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.11 nM 9.96 Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... 11334570
Adrenergic receptor alpha-1 Ki = 2.8 nM 8.55 Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A... 11334570
5-hydroxytryptamine receptor 2C Ki = 50.0 nM 7.3 Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1500.0 nM 5.82 Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1500.0 nM 5.82 Inhibition of human ERG channel 19534531
D(2) dopamine receptor Ki = 1600.0 nM 5.8 Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamin... 11334570

Literature References

PubMed DOI Target Context # Activities
11334570 10.1021/jm0004998 5-hydroxytryptamine receptor 2A 1
11334570 10.1021/jm0004998 D(2) dopamine receptor 1
11334570 10.1021/jm0004998 5-hydroxytryptamine receptor 2C 1
11334570 10.1021/jm0004998 Adrenergic receptor alpha-1 1
11334570 10.1021/jm0004998 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine