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Compound Detail

CHEMBL420873

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[I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420873
Phase Preclinical
Structure Type MOL
InChI Key QEMMYKBLSDOLQV-FEENBBHLSA-N
Parent Compound CHEMBL1185552
Active Moiety CHEMBL1185552
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
5.45
ALogP
2
HBA
2
HBD
31.8
PSA (Ų)
0.37
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 C28H34I2N4
MW 680.42
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.13

Activity Summary

IC50 3 meas. best 8.7
Ki 2 meas. best 9.85
Kd 1 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.85 9.85 0.1 1
Small conductance calcium-activated potassium channel protein 3
CHEMBL3780
 Kd 9.37 9.37 0.4 1
Small conductance calcium-activated potassium channel protein 3
CHEMBL3780
 Ki 8.85 8.85 1.4 1
Small conductance calcium-activated potassium channel
CHEMBL2096673
 IC50 8.7 8.7 2.0 1
Rattus norvegicus
CHEMBL376
 IC50 8.7 8.635 2.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.14 nM 9.85 Inhibition of I-apamin-sensitive SKCa channel of guinea-pig hepatocytes; 0.14+/-... 15225721
Small conductance calcium-activated potassium channel protein 3 Kd = 0.43 nM 9.37 Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by wh... 18998663
Small conductance calcium-activated potassium channel protein 3 Ki = 1.4 nM 8.85 Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed ... 18998663
Rattus norvegicus IC50 = 2.0 nM 8.7 tested for their ability to inhibit the after- hyperpolarization in cultured rat... 11000001
Small conductance calcium-activated potassium channel IC50 = 2.0 nM 8.7 Inhibition of after hyperpolarization (AHP) of cultured rat sympathetic neurons ... 15261276
Rattus norvegicus IC50 = 2.7 nM 8.57 tested for their ability to inhibit the after- hyperpolarization in cultured rat... 11000001

Literature References

PubMed DOI Target Context # Activities
11000001 10.1021/jm000904v Rattus norvegicus 2
18998663 10.1021/jm800809f Small conductance calcium-activated potassium channel protein 3 2
11000001 10.1021/jm000904v ADMET 1
15261276 10.1016/j.bmcl.2004.06.011 Small conductance calcium-activated potassium channel 1
15225721 10.1016/j.bmcl.2004.05.031 Unchecked 1
17560109 10.1016/j.bmc.2007.05.054 Small conductance calcium-activated potassium channel protein 3 1

Data from ChEMBL 36 via Core Engine