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Compound Detail

CHEMBL4174651

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COc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174651
Phase Preclinical
Structure Type MOL
InChI Key SDNGUWKKARNBMG-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

615.6
MW (Da)
2.81
ALogP
9
HBA
2
HBD
180.7
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 C27H25N3O10S2
MW 615.64
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.71

Activity Summary

IC50 6 meas. best 7.22
Kd 2 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kelch-like ECH-associated protein 1
CHEMBL2069156
 IC50 7.22 7.22 60.0 1
Keap1/Nrf2
CHEMBL3038498
 IC50 7.22 7.212 60.0 5
Kelch-like ECH-associated protein 1
CHEMBL2069156
 Kd 6.99 6.99 102.0 1
Keap1/Nrf2
CHEMBL3038498
 Kd 6.99 6.99 102.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.733 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Keap1/Nrf2 IC50 = 60.0 nM 7.22 Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interac... 30122040
Kelch-like ECH-associated protein 1 IC50 = 60.0 nM 7.22 Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Ke... 32902980
Keap1/Nrf2 IC50 = 60.0 nM 7.22 Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction expressed ... 35549469
Keap1/Nrf2 IC50 = 60.0 nM 7.22 Inhibition of Keap1 kelch domain to Nrf2 (unknown origin) protein-protein intera... 36263945
Keap1/Nrf2 IC50 = 63.0 nM 7.2 Inhibition of Keap1-Nrf2 Interaction (unknown origin) by fluorescence anisotropy 31682434
Keap1/Nrf2 IC50 = 63.0 nM 7.2 In Vitro Assay: The IC50 of the compounds for inhibiting the interaction of a fl... -
Kelch-like ECH-associated protein 1 Kd = 102.0 nM 6.99 Binding affinity to Keap1 Kelch domain (unknown origin) by surface plasmon reson... 30122040
Keap1/Nrf2 Kd = 102.0 nM 6.99 Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction by SPR ass... 35549469

Literature References

PubMed DOI Target Context # Activities
30122040 10.1021/acs.jmedchem.8b01133 Keap1/Nrf2 12
30122040 10.1021/acs.jmedchem.8b01133 Salmonella typhimurium 5
31682434 10.1021/acs.jmedchem.9b01074 Keap1/Nrf2 3
30122040 10.1021/acs.jmedchem.8b01133 No relevant target 2
30122040 10.1021/acs.jmedchem.8b01133 HaCaT 2
30122040 10.1021/acs.jmedchem.8b01133 ADMET 2
35549469 10.1021/acs.jmedchem.2c00457 Keap1/Nrf2 2
30122040 10.1021/acs.jmedchem.8b01133 Kelch-like ECH-associated protein 1 1
30122040 10.1021/acs.jmedchem.8b01133 Escherichia coli 1
31682434 10.1021/acs.jmedchem.9b01074 No relevant target 1
31682434 10.1021/acs.jmedchem.9b01074 ADMET 1
32902980 10.1021/acs.jmedchem.0c01116 Kelch-like ECH-associated protein 1 1
36263945 10.1021/acs.jmedchem.2c00830 Keap1/Nrf2 1

Data from ChEMBL 36 via Core Engine