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Compound Detail

CHEMBL3628559

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CSCC[C@H](NC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)C1=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628559
Phase Preclinical
Structure Type MOL
InChI Key AWXYJWTZGYWSGO-HYJZLSQFSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.93
ALogP
5
HBA
2
HBD
83.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37NO4S
MW 459.65
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 2.09

Activity Summary

IC50 5 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.87 4.87 13580.0 1
HeLa
CHEMBL399
 IC50 4.86 4.86 13910.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.71 4.71 19430.0 1
MDA-MB-453
CHEMBL614334
 IC50 4.59 4.59 25580.0 1
A549
CHEMBL392
 IC50 4.33 4.33 47310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 13580.0 nM 4.87 Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ... 26476666
HeLa IC50 = 13910.0 nM 4.86 Cytotoxicity against human HeLa cells assessed as cell survival after 72 hrs by ... 26476666
NON-PROTEIN TARGET IC50 = 19430.0 nM 4.71 Cytotoxicity against human Fem-X cells assessed as cell survival after 72 hrs by... 26476666
MDA-MB-453 IC50 = 25580.0 nM 4.59 Cytotoxicity against human MDA-MB-453 cells assessed as cell survival after 72 h... 26476666
A549 IC50 = 47310.0 nM 4.33 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 HeLa 3
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