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Compound Detail

CHEMBL3628566

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CC(C)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 CHEMBL3628566
Phase Preclinical
Structure Type MOL
InChI Key FULUIXHZJZIIJY-ZDUSSCGKSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
2.08
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.76
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 C16H23NO4
MW 293.36
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.46

Activity Summary

IC50 5 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.41 4.41 39370.0 1
HeLa
CHEMBL399
 IC50 4.24 4.24 57220.0 1
K562
CHEMBL385
 IC50 4.12 4.12 76540.0 1
MDA-MB-453
CHEMBL614334
 IC50 4.07 4.07 84890.0 1
A549
CHEMBL392
 IC50 4.01 4.01 97930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 39370.0 nM 4.41 Cytotoxicity against human Fem-X cells assessed as cell survival after 72 hrs by... 26476666
HeLa IC50 = 57220.0 nM 4.24 Cytotoxicity against human HeLa cells assessed as cell survival after 72 hrs by ... 26476666
K562 IC50 = 76540.0 nM 4.12 Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ... 26476666
MDA-MB-453 IC50 = 84890.0 nM 4.07 Cytotoxicity against human MDA-MB-453 cells assessed as cell survival after 72 h... 26476666
A549 IC50 = 97930.0 nM 4.01 Cytotoxicity against human A549 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