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Compound Detail

CHEMBL3747025

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CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@@H](C)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747025
Phase Preclinical
Structure Type MOL
InChI Key GGCCMWRJXUEZMF-HMTLIYDFSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

473.7
MW (Da)
5.81
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.17
QED
1
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H47NO5S
MW 473.72
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness -0.21

Activity Summary

IC50 8 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacillus subtilis
CHEMBL359
 IC50 5.55 5.55 2800.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.5 5.265 3200.0 2
Micrococcus luteus
CHEMBL614421
 IC50 5.39 5.39 4100.0 1
MDA-MB-231
CHEMBL400
 IC50 4.01 4.01 98700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacillus subtilis IC50 = 2800.0 nM 5.55 Antibiofilm activity against Bacillus subtilis MTCC 121 after 24 hrs by well dif... 26586599
Staphylococcus aureus IC50 = 3200.0 nM 5.5 Antibiofilm activity against Staphylococcus aureus MLS-16 MTCC 2940 after 24 hrs... 26586599
Micrococcus luteus IC50 = 4100.0 nM 5.39 Antibiofilm activity against Micrococcus luteus MTCC 2470 after 24 hrs by crysta... 26586599
Staphylococcus aureus IC50 = 9300.0 nM 5.03 Antibiofilm activity against Staphylococcus aureus MTCC 96 after 24 hrs by cryst... 26586599
MDA-MB-231 IC50 = 98700.0 nM 4.01 Cytotoxicity against human MDA-MB-231 cells by MTT assay 26586599

Literature References

PubMed DOI Target Context # Activities
26586599 10.1016/j.bmcl.2015.10.086 Candida albicans 17
26586599 10.1016/j.bmcl.2015.10.086 Staphylococcus aureus 6
26586599 10.1016/j.bmcl.2015.10.086 Candida parapsilosis 6
26586599 10.1016/j.bmcl.2015.10.086 Bacillus subtilis 3
26586599 10.1016/j.bmcl.2015.10.086 Micrococcus luteus 3
26586599 10.1016/j.bmcl.2015.10.086 [Candida] aaseri 2
26586599 10.1016/j.bmcl.2015.10.086 Nakaseomyces glabratus 2
26586599 10.1016/j.bmcl.2015.10.086 Pichia kudriavzevii 2
26586599 10.1016/j.bmcl.2015.10.086 Pichia sporocuriosa 2
26586599 10.1016/j.bmcl.2015.10.086 NON-PROTEIN TARGET 2
26586599 10.1016/j.bmcl.2015.10.086 Raoultella planticola 1
26586599 10.1016/j.bmcl.2015.10.086 Pseudomonas aeruginosa 1
26586599 10.1016/j.bmcl.2015.10.086 Escherichia coli 1
26586599 10.1016/j.bmcl.2015.10.086 HepG2 1
26586599 10.1016/j.bmcl.2015.10.086 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine