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

CHEMBL12780

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
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12780
Phase Preclinical
Structure Type MOL
InChI Key QPOLRENOYJQNEP-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.97
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27FN4O
MW 406.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

IC50 9 meas. best 10.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 10.09 9.4567 0.1 3
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 8.52 8.52 3.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.16 8.155 6.9 2
D(2) dopamine receptor
CHEMBL339
 IC50 7.75 7.75 18.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor IC50 = 0.082 nM 10.09 Inhibition of [3H]ketanserin binding to rat 5-hydroxytryptamine 2 receptors. 1348090
Serotonin 2 (5-HT2) receptor IC50 = 0.72 nM 9.14 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor from rat cort... 1336053
Serotonin 2 (5-HT2) receptor IC50 = 0.72 nM 9.14 Binding affinity at serotonin 5-hydroxytryptamine 2 receptor by [3H]ketanserin d... 8151622
Adrenergic receptor alpha-1 IC50 = 3.0 nM 8.52 Displacement of [3H]prazosin from Alpha-1 adrenergic receptor of whole rat brain... 1336053
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6.918 nM 8.16 Inhibition of human ERG 21185626
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7.0 nM 8.15 Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1 12729675
D(2) dopamine receptor IC50 = 18.0 nM 7.75 Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membr... 1336053
D(2) dopamine receptor IC50 = 18.0 nM 7.75 Binding affinity at dopamine D2 receptor by [3H]spiperone displacement. 8151622
D(2) dopamine receptor IC50 = 18.0 nM 7.75 Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor 1348090

Literature References

PubMed DOI Target Context # Activities
1336053 10.1021/jm00104a006 Rattus norvegicus 4
1348090 10.1021/jm00084a014 D(2) dopamine receptor 3
1336053 10.1021/jm00104a006 Mus musculus 2
1348090 10.1021/jm00084a014 Rattus norvegicus 2
1336053 10.1021/jm00104a006 Serotonin 2 (5-HT2) receptor 1
1336053 10.1021/jm00104a006 D(2) dopamine receptor 1
1336053 10.1021/jm00104a006 Adrenergic receptor alpha-1 1
12729675 10.1016/s0960-894x(03)00196-3 Voltage-gated inwardly rectifying potassium channel KCNH2 1
8151622 10.1021/jm00033a013 Serotonin 2 (5-HT2) receptor 1
8151622 10.1021/jm00033a013 D(2) dopamine receptor 1
1348090 10.1021/jm00084a014 Serotonin 2 (5-HT2) receptor 1
21185626 10.1016/j.ejmech.2010.11.042 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine