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Compound Detail

CHEMBL124810

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CCCOc1ccc2c(c1)C(N(C)S(C)(=O)=O)C(O)C(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124810
Phase Preclinical
Structure Type MOL
InChI Key WYJVNBJXXVCVIH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
1.94
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25NO5S
MW 343.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK)
CHEMBL2221347
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) IC50 = 900.0 nM 6.05 Inhibition of human IKs-channel expressed in Xenopus oocytes 11689069

Literature References

PubMed DOI Target Context # Activities
11689069 10.1021/jm0109255 Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) 1

Data from ChEMBL 36 via Core Engine