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Compound Detail

CHEMBL3632711

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COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3632711
Phase Preclinical
Structure Type MOL
InChI Key ZUIXHSIMKQZYPV-UHFFFAOYSA-N
2
Targets
10
Activities
4
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

612.7
MW (Da)
2.22
ALogP
8
HBA
2
HBD
179.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N4O8S2
MW 612.69
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.79

Activity Summary

IC50 4 meas. best 7.36
Kd 4 meas. best 7.36
EC50 1 meas. best 4.92
Ki 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kelch-like ECH-associated protein 1
CHEMBL2069156
 IC50 7.36 7.36 44.0 1
Kelch-like ECH-associated protein 1
CHEMBL2069156
 Kd 7.36 7.1467 44.0 3
Kelch-like ECH-associated protein 1
CHEMBL2069156
 Ki 7.28 7.28 53.0 1
Keap1/Nrf2
CHEMBL3038498
 IC50 7.2 7.2 63.0 3
Keap1/Nrf2
CHEMBL3038498
 Kd 6.77 6.77 169.0 1
Kelch-like ECH-associated protein 1
CHEMBL2069156
 EC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kelch-like ECH-associated protein 1 IC50 = 44.0 nM 7.36 Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed i... 26363505
Kelch-like ECH-associated protein 1 Kd = 44.0 nM 7.36 Binding affinity to Keap1 Kelch domain (unknown origin) by surface plasmon reson... 30122040
Kelch-like ECH-associated protein 1 Kd = 44.0 nM 7.36 Binding affinity to human KEAP1 by SPR direct binding assay 32668381
Kelch-like ECH-associated protein 1 Ki = 53.0 nM 7.28 Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain... 31411465
Keap1/Nrf2 IC50 = 63.0 nM 7.2 Inhibition of Keap1-NRF2 interaction (unknown origin) expressed in Escherichia c... 26363505
Keap1/Nrf2 IC50 = 63.0 nM 7.2 Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interac... 30122040
Keap1/Nrf2 IC50 = 63.0 nM 7.2 Inhibition of human Keap1-Nrf2 protein-protein interaction by fluorescence polar... 32668381
Keap1/Nrf2 Kd = 169.0 nM 6.77 Inhibition of Keap1-Nrf2 protein-protein interaction (unknown origin) measured a... 37689216
Kelch-like ECH-associated protein 1 Kd = 190.0 nM 6.72 Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... 31411465
Kelch-like ECH-associated protein 1 EC50 = 12000.0 nM 4.92 Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... 31411465

Literature References

PubMed DOI Target Context # Activities
31411465 10.1021/acs.jmedchem.9b00723 Kelch-like ECH-associated protein 1 7
30122040 10.1021/acs.jmedchem.8b01133 Keap1/Nrf2 6
30122040 10.1021/acs.jmedchem.8b01133 ADMET 2
26363505 10.1016/j.ejmech.2015.08.049 Keap1/Nrf2 1
26363505 10.1016/j.ejmech.2015.08.049 Kelch-like ECH-associated protein 1 1
30122040 10.1021/acs.jmedchem.8b01133 Kelch-like ECH-associated protein 1 1
30122040 10.1021/acs.jmedchem.8b01133 No relevant target 1
31411465 10.1021/acs.jmedchem.9b00723 No relevant target 1
32668381 10.1016/j.ejmech.2020.112532 Kelch-like ECH-associated protein 1 1
32668381 10.1016/j.ejmech.2020.112532 Keap1/Nrf2 1
37689216 10.1016/j.bmcl.2023.129468 Keap1/Nrf2 1

Data from ChEMBL 36 via Core Engine