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Compound Detail

CHEMBL3235901

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CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235901
Phase Preclinical
Structure Type MOL
InChI Key MFEOAVQPFYZKIH-UHFFFAOYSA-N
3
Targets
11
Activities
4
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.74
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O3S2
MW 440.55
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 5.85
Kd 4 meas. best 5.54
EC50 1 meas. best 5.54
Ki 1 meas. best 4.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase RTT109
CHEMBL3414417
 IC50 5.85 5.57 1400.0 2
Kelch-like ECH-associated protein 1
CHEMBL2069156
 Kd 5.54 5.49 2900.0 2
Keap1/Nrf2
CHEMBL3038498
 EC50 5.54 5.54 2900.0 1
Keap1/Nrf2
CHEMBL3038498
 IC50 5.54 5.54 2900.0 1
Keap1/Nrf2
CHEMBL3038498
 Kd 5.54 5.54 2900.0 2
Kelch-like ECH-associated protein 1
CHEMBL2069156
 Ki 4.15 4.15 71000.0 1
Kelch-like ECH-associated protein 1
CHEMBL2069156
 IC50 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase RTT109 IC50 = 1400.0 nM 5.85 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Keap1/Nrf2 EC50 = 2900.0 nM 5.54 Inhibition of Keap1 (unknown origin) interaction to Nrf2 26348784
Keap1/Nrf2 IC50 = 2900.0 nM 5.54 Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction expressed ... 35549469
Keap1/Nrf2 Kd = 2900.0 nM 5.54 Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... 24417449
Keap1/Nrf2 Kd = 2900.0 nM 5.54 Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction assessed a... 35462166
Kelch-like ECH-associated protein 1 Kd = 2900.0 nM 5.54 Binding affinity to human KEAP1 32668381
Kelch-like ECH-associated protein 1 Kd = 3600.0 nM 5.44 Binding affinity to human KEAP1 by fluorescence anisotropy assay 32668381
Histone acetyltransferase RTT109 IC50 = 5100.0 nM 5.29 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Kelch-like ECH-associated protein 1 Ki = 71000.0 nM 4.15 Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain... 31411465
Kelch-like ECH-associated protein 1 IC50 = 100000.0 nM 4.0 Inhibition of FAM-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain ... 31411465
Kelch-like ECH-associated protein 1 IC50 = 100000.0 nM 4.0 Inhibition of FAM-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain ... 31411465

Literature References

PubMed DOI Target Context # Activities
31411465 10.1021/acs.jmedchem.9b00723 Kelch-like ECH-associated protein 1 8
24417449 10.1021/jm4017174 Nuclear factor erythroid 2-related factor 2 5
25634295 10.1021/jm5019093 No relevant target 4
25634295 10.1021/jm5019093 Histone acetyltransferase RTT109 4
31411465 10.1021/acs.jmedchem.9b00723 No relevant target 3
35549469 10.1021/acs.jmedchem.2c00457 Keap1/Nrf2 2
32668381 10.1016/j.ejmech.2020.112532 Kelch-like ECH-associated protein 1 2
24417449 10.1021/jm4017174 Keap1/Nrf2 1
24417449 10.1021/jm4017174 Kelch-like ECH-associated protein 1 1
26348784 10.1021/acs.jmedchem.5b00602 Keap1/Nrf2 1
35462166 10.1016/j.ejmech.2022.114380 Keap1/Nrf2 1

Data from ChEMBL 36 via Core Engine