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Compound Detail

CHEMBL46523

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c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46523
Phase Preclinical
Structure Type MOL
InChI Key RXGPCIHYSMKIRI-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
6.21
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2
MW 366.51
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.62

Activity Summary

Ki 6 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.7 7.7 20.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.33 7.33 47.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.54 6.54 290.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.8 5.8 1600.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 20.0 nM 7.7 Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... 11334570
Adrenergic receptor alpha-1 Ki = 47.0 nM 7.33 Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 290.0 nM 6.54 Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 290.0 nM 6.54 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
5-hydroxytryptamine receptor 2C Ki = 2000.0 nM 5.7 Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... 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