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Compound Detail

CHEMBL327980

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Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327980
Phase Preclinical
Structure Type MOL
InChI Key SRUISGSHWFJION-UHFFFAOYSA-N
2
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.90
ALogP
5
HBA
1
HBD
79.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H27N3O3S
MW 401.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

IC50 19 meas. best 10.54
EC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 10.54 7.9512 0.0 17
Unchecked
CHEMBL612545
 IC50 7.99 7.99 10.2 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 EC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 0.029 nM 10.54 Inhibition of human ERG expressed in CHO-K1 cells with holding potential of -80 ... 36538027
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1.2 nM 8.92 Inhibition of human ERG by fluorescently labeled tracer binding method 29091425
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7.7 nM 8.11 K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv1... 12190308
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7.762 nM 8.11 Inhibition of human ERG in MCF7 cells 19110341
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7.82 nM 8.11 Inhibition of fluorescently labeled tracer binding to human ERG by competitive b... 31077996
Unchecked IC50 = 10.2 nM 7.99 Inhibition of hERG Voltage-gated potassium channel subunit Kv11.1 expressed in C... 15084130
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12.02 nM 7.92 Inhibition of human ERG 21185626
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 20.0 nM 7.7 Inhibitory concentration against IKr potassium channel 15324906
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 19.95 nM 7.7 Inhibition of human ERG expressed in CHO cells by whole cell patch clamp techniq... 18448342
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 19.95 nM 7.7 Inhibitory concentration against potassium channel HERG 15911273
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 19.95 nM 7.7 Inhibition of human Potassium channel HERG expressed in mammalian cells 12873512
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 21.0 nM 7.68 Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer b... 31520926
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 22.91 nM 7.64 Inhibition of human ERG channel in HEK293 cells by voltage-clamp method 18262683
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24.0 nM 7.62 Inhibition of human ERG expressed in CHOK1 cells assessed as inhibition of tail ... 27105029
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24.2 nM 7.62 Inhibition of human ERG incubated for 3 hrs by competitive fluorescence tracer b... 34237622
Voltage-gated inwardly rectifying potassium channel KCNH2 EC50 = 25.0 nM 7.6 Inhibition of human ERG assessed as reduction of tail current 26204510
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 27.0 nM 7.57 Inhibition of human ERG expressed in HEK293 cells by patch clamp assay 32298114
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 42.68 nM 7.37 Inhibition of hERG measured by fluorescence polarization assay 35764033
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 70.0 nM 7.16 Inhibition of human ERG expressed in cell membranes after 4 hrs by fluorescence ... 27229618

Literature References

PubMed DOI Target Context # Activities
1956040 10.1021/jm00115a010 Canis familiaris 30
1542097 10.1021/jm00082a011 Canis familiaris 17
27105029 10.1016/j.ejmech.2016.03.083 Voltage-gated inwardly rectifying potassium channel KCNH2 4
1542097 10.1021/jm00082a011 ADMET 3
11133100 10.1016/s0960-894x(00)00581-3 Mustela putorius furo 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
9990462 10.1016/s0960-894x(98)00689-1 Cavia porcellus 2
15084130 10.1021/jm030490g Unchecked 1
38971048 10.1016/j.ejmech.2024.116620 Voltage-gated inwardly rectifying potassium channel KCNH2 1
12190308 10.1021/jm0208875 Voltage-gated inwardly rectifying potassium channel KCNH2 1
15324906 10.1016/j.bmcl.2004.06.070 Voltage-gated inwardly rectifying potassium channel KCNH2 1
15911273 10.1016/j.bmcl.2005.03.080 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18448342 10.1016/j.bmc.2008.04.028 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18262683 10.1016/j.ejmech.2007.12.025 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19110341 10.1016/j.ejmech.2008.11.009 Voltage-gated inwardly rectifying potassium channel KCNH2 1
9990462 10.1016/s0960-894x(98)00689-1 Unchecked 1
21185626 10.1016/j.ejmech.2010.11.042 Voltage-gated inwardly rectifying potassium channel KCNH2 1
1433205 10.1021/jm00099a028 Canis familiaris 1

Data from ChEMBL 36 via Core Engine