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Compound Detail

CHEMBL295559

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c1ccc(-c2[nH]c3ccccc3c2C2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295559
Phase Preclinical
Structure Type MOL
InChI Key FWPAVENSJPMGJO-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
4.30
ALogP
1
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 C19H20N2
MW 276.38
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.03

Activity Summary

Ki 6 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.92 7.92 12.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.4 6.4 400.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.68 5.68 2100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.24 5.24 5700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 12.1 nM 7.92 Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor expres... 11133072
5-hydroxytryptamine receptor 2A Ki = 12.0 nM 7.92 Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... 11334570
5-hydroxytryptamine receptor 2C Ki = 400.0 nM 6.4 Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... 11334570
Adrenergic receptor alpha-1 Ki = 2100.0 nM 5.68 Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 5700.0 nM 5.24 Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ... 11334570
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 5700.0 nM 5.24 Inhibition of human ERG channel 19534531

Literature References

PubMed DOI Target Context # Activities
11133072 10.1016/s0960-894x(00)00559-x 5-hydroxytryptamine receptor 2A 1
11133072 10.1016/s0960-894x(00)00559-x Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
11133072 10.1016/s0960-894x(00)00559-x Dopamine D2 receptor and serotonin 2a receptor 1
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