Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3628562

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)C1=CC(=O)C=C(NCC(=O)O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628562
Phase Preclinical
Structure Type MOL
InChI Key MQYNKYIWPRPGOK-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

237.2
MW (Da)
0.67
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15NO4
MW 237.25
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.70

Activity Summary

IC50 4 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.46 4.46 34330.0 1
K562
CHEMBL385
 IC50 4.07 4.07 85020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 34330.0 nM 4.46 Cytotoxicity against human Fem-X cells assessed as cell survival after 72 hrs by... 26476666
K562 IC50 = 85020.0 nM 4.07 Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ... 26476666

Literature References

PubMed DOI Target Context # Activities
26476666 10.1016/j.bmc.2015.09.044 Micrococcus flavus 1
26476666 10.1016/j.bmc.2015.09.044 Artemia salina 1
26476666 10.1016/j.bmc.2015.09.044 Aspergillus brasiliensis 1
26476666 10.1016/j.bmc.2015.09.044 Saccharomyces cerevisiae 1
26476666 10.1016/j.bmc.2015.09.044 Candida albicans 1
26476666 10.1016/j.bmc.2015.09.044 Pseudomonas aeruginosa 1
26476666 10.1016/j.bmc.2015.09.044 Salmonella enterica 1
26476666 10.1016/j.bmc.2015.09.044 Proteus hauseri 1
26476666 10.1016/j.bmc.2015.09.044 Escherichia coli 1
26476666 10.1016/j.bmc.2015.09.044 Clostridium sporogenes 1
26476666 10.1016/j.bmc.2015.09.044 A549 1
26476666 10.1016/j.bmc.2015.09.044 Micrococcus luteus 1
26476666 10.1016/j.bmc.2015.09.044 Bacillus subtilis 1
26476666 10.1016/j.bmc.2015.09.044 Kocuria rhizophila 1
26476666 10.1016/j.bmc.2015.09.044 Staphylococcus aureus 1
26476666 10.1016/j.bmc.2015.09.044 MRC5 1
26476666 10.1016/j.bmc.2015.09.044 MDA-MB-453 1
26476666 10.1016/j.bmc.2015.09.044 K562 1
26476666 10.1016/j.bmc.2015.09.044 NON-PROTEIN TARGET 1
26476666 10.1016/j.bmc.2015.09.044 HeLa 1

Data from ChEMBL 36 via Core Engine