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Compound Detail

CHEMBL5945470

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COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOCCS3(=O)=O)c2)cc2nnn(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5945470
Phase Preclinical
Structure Type MOL
InChI Key DLUHYYWDKTVUNT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
2.05
ALogP
8
HBA
1
HBD
123.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N4O6S
MW 488.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Keap1/Nrf2
CHEMBL3038498
 IC50 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Keap1/Nrf2 IC50 = 55.0 nM 7.26 Nrf2-Keap1 FP Assay #1: 100 nL of 100× compound dose response curves (serial 3-f... -

Data from ChEMBL 36 via Core Engine