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Compound Detail

CHEMBL5275624

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COC1=C(NCC(=O)O)CC(O)(CO)C/C1=N\C(C(=O)O)C(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5275624
Phase Preclinical
Structure Type MOL
InChI Key VIZAVBQHHMQOQF-CXUHLZMHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
-1.69
ALogP
8
HBA
6
HBD
168.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H22N2O8
MW 346.34
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.69

Activity Summary

IC50 2 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Keap1/Nrf2
CHEMBL3038498
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Keap1/Nrf2 IC50 = 100000.0 nM 4.0 Inhibition of human Keap1-Nrf2 protein-protein interaction by fluorescence polar... 32668381

Literature References

PubMed DOI Target Context # Activities
32668381 10.1016/j.ejmech.2020.112532 Keap1/Nrf2 2

Data from ChEMBL 36 via Core Engine