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Compound Detail

CHEMBL4797546

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COc1cc2c(cc1O)CCC(C)(CC(=O)N[C@@H](CCC(N)=O)C(=O)O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797546
Phase Preclinical
Structure Type MOL
InChI Key LSPARCGQOAXPRB-FAQQKDIKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
0.71
ALogP
6
HBA
4
HBD
148.2
PSA (Ų)
0.52
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 C18H24N2O7
MW 380.40
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.01

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.82 4.82 15000.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 15000.0 nM 4.82 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 27541262
SH-SY5Y IC50 = 78000.0 nM 4.11 Antioxidant activity in human SH-SY5Y cells assessed as inhibition of H2O2-induc... 27541262

Literature References

PubMed DOI Target Context # Activities
27541262 10.1016/j.ejmech.2016.08.007 SH-SY5Y 18
27541262 10.1016/j.ejmech.2016.08.007 No relevant target 1
27541262 10.1016/j.ejmech.2016.08.007 ADMET 1

Data from ChEMBL 36 via Core Engine