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Compound Detail

CHEMBL3628563

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C[C@H](NC1=CC(=O)C=C(C(C)(C)C)C1=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628563
Phase Preclinical
Structure Type MOL
InChI Key NNPBCETVNRJETO-ZETCQYMHSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
1.06
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.73
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 C13H17NO4
MW 251.28
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.53

Activity Summary

IC50 4 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.7 4.7 20110.0 1
K562
CHEMBL385
 IC50 4.11 4.11 77630.0 1
HeLa
CHEMBL399
 IC50 4.05 4.05 89120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 20110.0 nM 4.7 Cytotoxicity against human Fem-X cells assessed as cell survival after 72 hrs by... 26476666
K562 IC50 = 77630.0 nM 4.11 Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ... 26476666
HeLa IC50 = 89120.0 nM 4.05 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