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Compound Detail

CHEMBL603052

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Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603052
Phase Preclinical
Structure Type MOL
InChI Key PKPRDSSAMMLSLJ-UHFFFAOYSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

292.8
MW (Da)
2.47
ALogP
5
HBA
0
HBD
45.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17ClN4O
MW 292.77
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.86

Activity Summary

IC50 4 meas. best 7.16
Ki 4 meas. best 8.5
EC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 8.5 8.5 3.2 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.49 8.49 3.2 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 7.16 7.16 70.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 EC50 6.8 6.8 160.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.61 6.61 244.0 1
5-hydroxytryptamine receptor 3A
CHEMBL4972
 Ki 6.61 6.61 244.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.79 4.79 16200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3.19 nM 8.5 Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expre... 20043678
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3.2 nM 8.49 Binding affinity to alpha7 nAChR 21919481
5-hydroxytryptamine receptor 3A IC50 = 70.0 nM 7.16 Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells... 20043678
5-hydroxytryptamine receptor 3A IC50 = 70.0 nM 7.16 Inhibition of 5HT3 receptor 21919481
Unchecked EC50 = 160.0 nM 6.8 Agonist activity at human alpha7 nAChR/mouse 5HT3 chimeric receptor expressed in... 20043678
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 160.0 nM 6.8 Agonist activity at alpha7 nAChR 21919481
5-hydroxytryptamine receptor 3A Ki = 244.0 nM 6.61 Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells 20043678
5-hydroxytryptamine receptor 3A Ki = 244.0 nM 6.61 Binding affinity to 5HT3 receptor 21919481
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 16200.0 nM 4.79 Inhibition of human ERG 20043678
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 16200.0 nM 4.79 Inhibition of human ERG 21919481

Literature References

PubMed DOI Target Context # Activities
21919481 10.1021/jm2007672 Neuronal acetylcholine receptor subunit alpha-7 3
20043678 10.1021/jm9015075 5-hydroxytryptamine receptor 3A 2
20043678 10.1021/jm9015075 Unchecked 2
21919481 10.1021/jm2007672 5-hydroxytryptamine receptor 3A 2
20043678 10.1021/jm9015075 Neuronal acetylcholine receptor subunit alpha-7 1
20043678 10.1021/jm9015075 Voltage-gated inwardly rectifying potassium channel KCNH2 1
20043678 10.1021/jm9015075 CHO 1
21919481 10.1021/jm2007672 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine