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Compound Detail

CHEMBL3628565

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628565
Phase Preclinical
Structure Type MOL
InChI Key CJLSKZJCBZPSME-GFCCVEGCSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
1.69
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21NO4
MW 279.34
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.41

Activity Summary

IC50 5 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.61 4.61 24550.0 1
K562
CHEMBL385
 IC50 4.24 4.24 57840.0 1
HeLa
CHEMBL399
 IC50 4.01 4.01 96550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 24550.0 nM 4.61 Cytotoxicity against human Fem-X cells assessed as cell survival after 72 hrs by... 26476666
K562 IC50 = 57840.0 nM 4.24 Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ... 26476666
HeLa IC50 = 96550.0 nM 4.01 Cytotoxicity against human HeLa 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