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Compound Detail

CHEMBL536480

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

Basic Information

ChEMBL ID CHEMBL536480
Phase Preclinical
Structure Type MOL
InChI Key ZQBNWMFBOSOOLX-UHFFFAOYSA-N
Parent Compound CHEMBL327980
Active Moiety CHEMBL327980
2
Targets
18
Activities
2
Assay Types
2
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

First in Class Prodrug

Extended Properties

Molecular Formula C21H29Cl2N3O3S
MW 474.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

IC50 16 meas. best 8.0
Ki 2 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.0 7.0643 10.0 14
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 7.73 7.72 18.7 2
Unchecked
CHEMBL612545
 IC50 7.7 7.15 20.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 56.0 % -
T1/2 1.3 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10.0 nM 8.0 Inhibition of red tracer binding to human ERG expressed in membranes preincubate... 30445265
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11.0 nM 7.96 Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer b... 32961435
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 14.7 nM 7.83 Inhibition of fluorescence tracer red binding to human ERG measured after 3 hrs ... 38850857
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 18.1 nM 7.74 Inhibition of human ERG channel 19534531
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 18.1 nM 7.74 Inhibition of human ERG channel 19534531
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 18.7 nM 7.73 Binding affinity at hERG expressed in HEK293 cells by fluorescence polarization ... 17536794
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 19.4 nM 7.71 Displacement of [3H]dofetilide from hERG expressed in HEK293 cells by SPA 17536794
Unchecked IC50 = 20.0 nM 7.7 Inhibition of human ERG td[wt:F656A] mutant expressed in HEK293 cells by whole c... 19260734
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 20.0 nM 7.7 Inhibition of wild-type human ERG expressed in HEK293 cells by whole cell patch ... 19260734
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24.0 nM 7.62 Inhibition of human ERG tail current by patch clamp method 24793360
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 89.0 nM 7.05 Inhibition of human cloned ERG expressed in CHO cells assessed as inhibition of ... 24805037
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 89.0 nM 7.05 Inhibition of human ERG expressed in CHO cells assessed as reduction in channel ... 25557493
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 89.13 nM 7.05 Inhibition of human ERG expressed in CHO cells with 0 mV holding potential by Io... 32105980
Unchecked IC50 = 250.0 nM 6.6 Inhibition of human ERG td[wt:Y652A] mutant expressed in HEK293 cells by whole c... 19260734
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 500.0 nM 6.3 Inhibition of human ERG expressed in HEK293 cells assessed as reduction in outwa... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 690.0 nM 6.16 Inhibition of human ERG S624A mutant expressed in HEK293 cells by whole cell pat... 19260734
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2950.0 nM 5.53 Inhibition of human ERG F656A mutant expressed in HEK293 cells by whole cell pat... 19260734
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6780.0 nM 5.17 Inhibition of human ERG Y652A mutant expressed in HEK293 cells by whole cell pat... 19260734

Literature References

PubMed DOI Target Context # Activities
2308138 10.1021/jm00165a003 Canis familiaris 16
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL5303304 Fibroblast 6
19260734 10.1021/jm801236n Voltage-gated inwardly rectifying potassium channel KCNH2 4
17536794 10.1021/jm0700565 Voltage-gated inwardly rectifying potassium channel KCNH2 3
2308138 10.1021/jm00165a003 Cavia porcellus 3
19260734 10.1021/jm801236n Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5303304 HEK-293T 2
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 2
21375347 10.1021/jm101549k Voltage-gated inwardly rectifying potassium channel KCNH2 1
24805037 10.1021/jm401895u Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
25557493 10.1016/j.ejmech.2014.12.045 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30445265 10.1016/j.ejmech.2018.10.057 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/CHEMBL4513141 Candida albicans 1
- 10.6019/CHEMBL4513141 Escherichia coli 1
- 10.6019/CHEMBL4513141 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine