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Compound Detail

CHEMBL117908

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c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117908
Phase Preclinical
Structure Type MOL
InChI Key HZWVJPDDZQOYGA-QUTRQNJUSA-P
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
6.20
ALogP
2
HBA
2
HBD
31.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H30N4+2
MW 494.64
Aromatic Rings 6
Heavy Atoms 38
NP-Likeness 0.44

Activity Summary

IC50 6 meas. best 8.52
Kd 1 meas. best 8.57
Ki 1 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Small conductance calcium-activated potassium channel protein 3
CHEMBL3780
 Ki 8.74 8.74 1.8 1
Small conductance calcium-activated potassium channel protein 3
CHEMBL3780
 Kd 8.57 8.57 2.7 1
Small conductance calcium-activated potassium channel
CHEMBL2096673
 IC50 8.52 8.52 3.0 2
Rattus norvegicus
CHEMBL376
 IC50 8.52 8.52 3.0 2
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
Small conductance calcium-activated potassium channel protein 3
CHEMBL3780
 IC50 8.39 8.39 4.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Small conductance calcium-activated potassium channel protein 3 Ki = 1.8 nM 8.74 Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed ... 18998663
Small conductance calcium-activated potassium channel protein 3 Kd = 2.7 nM 8.57 Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by wh... 18998663
Rattus norvegicus IC50 = 3.0 nM 8.52 Compound was tested for SKCa blocking action by measuring its ability to inhibit... 9438015
Small conductance calcium-activated potassium channel IC50 = 3.0 nM 8.52 The blocking of apamin-sensitive [Ca2+]-activated K+ (SKCa) channel was assessed... 10669569
Rattus norvegicus IC50 = 3.0 nM 8.52 tested for their ability to inhibit the after- hyperpolarization in cultured rat... 11000001
Small conductance calcium-activated potassium channel IC50 = 3.0 nM 8.52 Inhibition of after hyperpolarization (AHP) of cultured rat sympathetic neurons ... 15261276
Unchecked IC50 = 3.0 nM 8.52 Inhibition of Kca channel 18774291
Small conductance calcium-activated potassium channel protein 3 IC50 = 4.1 nM 8.39 Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons as... 23685886

Literature References

PubMed DOI Target Context # Activities
9438015 10.1021/jm970571a Rattus norvegicus 2
10669569 10.1021/jm9902537 Small conductance calcium-activated potassium channel 2
18998663 10.1021/jm800809f Small conductance calcium-activated potassium channel protein 3 2
23685886 10.1016/j.ejmech.2013.02.029 Small conductance calcium-activated potassium channel protein 3 2
11000001 10.1021/jm000904v Rattus norvegicus 1
11000001 10.1021/jm000904v ADMET 1
15261276 10.1016/j.bmcl.2004.06.011 Small conductance calcium-activated potassium channel 1
17560109 10.1016/j.bmc.2007.05.054 Small conductance calcium-activated potassium channel protein 3 1
18774291 10.1016/j.bmcl.2008.08.023 Unchecked 1

Data from ChEMBL 36 via Core Engine