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Compound Detail

CHEMBL4568469

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CC1=C(CCCC(=O)NCCc2ccc(O)cc2)C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4568469
Phase Preclinical
Structure Type MOL
InChI Key FEAFKJLNULHKCX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.62
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO4
MW 377.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.38

Activity Summary

EC50 1 meas. best 6.1
IC50 1 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.1 6.1 800.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.12 4.12 76050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 800.0 nM 6.1 Suppression of rotenone-induced ATP depletion in human HepG2 cells incubated for... 33180495
SH-SY5Y IC50 = 76050.0 nM 4.12 Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability... 33180495

Literature References

PubMed DOI Target Context # Activities
30996858 10.1039/C8MD00582F HepG2 2
33180495 10.1021/acs.jmedchem.0c00942 Unchecked 2
33180495 10.1021/acs.jmedchem.0c00942 HepG2 1
33180495 10.1021/acs.jmedchem.0c00942 SH-SY5Y 1
33180495 10.1021/acs.jmedchem.0c00942 NAD(P)H dehydrogenase [quinone] 1 1

Data from ChEMBL 36 via Core Engine