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Compound Detail

CHEMBL4860948

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NC(=O)CN(c1cccc(-n2ncc(C(=O)O)c2C2CC2)c1)S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860948
Phase Preclinical
Structure Type MOL
InChI Key GYFMCCVPZGXQPI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.13
ALogP
6
HBA
2
HBD
135.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O5S
MW 440.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.78

Activity Summary

Ki 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Keap1/Nrf2
CHEMBL3038498
 Ki 6.24 6.24 580.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Keap1/Nrf2 Ki = 580.0 nM 6.24 Inhibition of interaction between human KEAP1 Kelch domain/FAM-Nrf2 using Cy5-Nr... 33818106

Literature References

PubMed DOI Target Context # Activities
33818106 10.1021/acs.jmedchem.0c02094 ADMET 2
33818106 10.1021/acs.jmedchem.0c02094 Keap1/Nrf2 1

Data from ChEMBL 36 via Core Engine