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Compound Detail

CHEMBL4872400

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C#CCNC1=CC(=O)c2c(O)ccc(O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872400
Phase Preclinical
Structure Type MOL
InChI Key VTOOYFXMFRAMIZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

243.2
MW (Da)
0.58
ALogP
5
HBA
3
HBD
86.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9NO4
MW 243.22
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.92

Activity Summary

IC50 2 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5300.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5300.0 nM 5.28 Cytotoxicity against mouse SIM-A9 cells measured after 24 hrs by MTT assay 33360800
SH-SY5Y IC50 = 15000.0 nM 4.82 Cytotoxicity against human SH-SY5Y cells measured after 24 hrs by MTT assay 33360800

Literature References

PubMed DOI Target Context # Activities
33360800 10.1016/j.ejmech.2020.113112 Unchecked 2
33360800 10.1016/j.ejmech.2020.113112 Amyloid-beta precursor protein 1
33360800 10.1016/j.ejmech.2020.113112 ADMET 1
33360800 10.1016/j.ejmech.2020.113112 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine