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Compound Detail

CHEMBL3337649

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CC(=O)N[C@@H](CO)C(=O)/C=C/c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337649
Phase Preclinical
Structure Type MOL
InChI Key QWVWBWUNOBYZPK-PEKVBPLLSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.43
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO3
MW 309.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.06

Activity Summary

IC50 3 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.39 4.39 41000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.3 4.265 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 41000.0 nM 4.39 Antiproliferative activity against human HepG2 cells after 24 hrs by Alamar blue... 25172146
NON-PROTEIN TARGET IC50 = 50000.0 nM 4.3 Antiproliferative activity against human HL60 cells after 24 hrs by Alamar blue ... 25172146
NON-PROTEIN TARGET IC50 = 59000.0 nM 4.23 Antiproliferative activity against rat PC12 cells after 24 hrs by Alamar blue as... 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