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Compound Detail

CHEMBL479175

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O=C([O-])Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)CC[C@@H]1N2.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479175
Phase Preclinical
Structure Type MOL
InChI Key VMLIMOJFSVSHPK-QQTWVUFVSA-M
Parent Compound CHEMBL1208031
Active Moiety CHEMBL1208031
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.10
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N2NaO2
MW 344.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.12 4.12 75600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 75600.0 nM 4.12 Antioxidant activity assessed as inhibition of AAPH-induced peroxidation of DOPC... 18395454

Literature References

PubMed DOI Target Context # Activities
18395454 10.1016/j.bmc.2008.03.039 Aldo-keto reductase family 1 member B1 1
18395454 10.1016/j.bmc.2008.03.039 Unchecked 1
18395454 10.1016/j.bmc.2008.03.039 NON-PROTEIN TARGET 1
18395454 10.1016/j.bmc.2008.03.039 No relevant target 1

Data from ChEMBL 36 via Core Engine