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Compound Detail

CHEMBL3337648

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CC(=O)N[C@@H](CO)C(=O)/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337648
Phase Preclinical
Structure Type MOL
InChI Key QLSLYTARCUMPJX-GUOLPTJISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
0.77
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15NO3
MW 233.27
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.20

Activity Summary

IC50 2 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.38 4.35 42000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 42000.0 nM 4.38 Antiproliferative activity against rat PC12 cells after 24 hrs by Alamar blue as... 25172146
NON-PROTEIN TARGET IC50 = 48000.0 nM 4.32 Antiproliferative activity against human HL60 cells after 24 hrs by Alamar blue ... 25172146

Literature References

PubMed DOI Target Context # Activities
25172146 10.1016/j.bmc.2014.07.024 NON-PROTEIN TARGET 2
25172146 10.1016/j.bmc.2014.07.024 HepG2 1

Data from ChEMBL 36 via Core Engine