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Compound Detail

CHEMBL3628398

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CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(NCCC(=O)O)C3=O)[C@@H](C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628398
Phase Preclinical
Structure Type MOL
InChI Key OYQLSMCONATTQA-WMTHZFDFSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.20
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.52
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 C24H33NO4
MW 399.53
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.63

Activity Summary

IC50 6 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-453
CHEMBL614334
 IC50 5.48 5.48 3310.0 1
HeLa
CHEMBL399
 IC50 5.05 5.05 8870.0 1
K562
CHEMBL385
 IC50 4.81 4.81 15470.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.69 4.69 20240.0 1
A549
CHEMBL392
 IC50 4.57 4.57 26910.0 1
MRC5
CHEMBL614181
 IC50 4.09 4.09 80760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-453 IC50 = 3310.0 nM 5.48 Cytotoxicity against human MDA-MB-453 cells assessed as cell survival after 72 h... 26476666
HeLa IC50 = 8870.0 nM 5.05 Cytotoxicity against human HeLa cells assessed as cell survival after 72 hrs by ... 26476666
K562 IC50 = 15470.0 nM 4.81 Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ... 26476666
NON-PROTEIN TARGET IC50 = 20240.0 nM 4.69 Cytotoxicity against human Fem-X cells assessed as cell survival after 72 hrs by... 26476666
A549 IC50 = 26910.0 nM 4.57 Cytotoxicity against human A549 cells assessed as cell survival after 72 hrs by ... 26476666
MRC5 IC50 = 80760.0 nM 4.09 Cytotoxicity against human MRC5 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 HeLa 7
26476666 10.1016/j.bmc.2015.09.044 Artemia salina 1
26476666 10.1016/j.bmc.2015.09.044 A549 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 Micrococcus flavus 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

Data from ChEMBL 36 via Core Engine