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Compound Detail

CHEMBL3125749

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COc1ccccc1S(=O)(=O)/C=C/c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3125749
Phase Preclinical
Structure Type MOL
InChI Key KVDYSDOWSIXKPB-ZHACJKMWSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.8
MW (Da)
3.79
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13ClO3S
MW 308.79
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.06

Activity Summary

EC50 2 meas. best 6.28
IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor erythroid 2-related factor 2
CHEMBL1075094
 EC50 6.28 6.28 530.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor erythroid 2-related factor 2 EC50 = 530.0 nM 6.28 Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction... 30540174
Nuclear factor erythroid 2-related factor 2 EC50 = 530.0 nM 6.28 Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing ... 33387904
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 Inhibition of fluorescence tracer red binding to human ERG measured after 4 hrs ... 33387904

Literature References

PubMed DOI Target Context # Activities
24467268 10.1021/jm401788m Nuclear factor erythroid 2-related factor 2 27
24467268 10.1021/jm401788m Mus musculus 8
24467268 10.1021/jm401788m NON-PROTEIN TARGET 4
33387904 10.1016/j.ejmech.2020.113103 ADMET 3
24467268 10.1021/jm401788m ADMET 2
30540174 10.1021/acs.jmedchem.8b01527 BV-2 2
38043492 10.1016/j.ejmech.2023.115998 Nuclear factor erythroid 2-related factor 2 1
33387904 10.1016/j.ejmech.2020.113103 Cytochrome P450 1A2 1
33387904 10.1016/j.ejmech.2020.113103 Cytochrome P450 2C9 1
33387904 10.1016/j.ejmech.2020.113103 Cytochrome P450 2D6 1
33387904 10.1016/j.ejmech.2020.113103 Cytochrome P450 2C19 1
33387904 10.1016/j.ejmech.2020.113103 Nuclear factor erythroid 2-related factor 2 1
33387904 10.1016/j.ejmech.2020.113103 BV-2 1
30540174 10.1021/acs.jmedchem.8b01527 No relevant target 1
30540174 10.1021/acs.jmedchem.8b01527 ADMET 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 3A4 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 1A2 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 2C9 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 2D6 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine