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Compound Detail

CHEMBL1823931

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CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823931
Phase Preclinical
Structure Type MOL
InChI Key DTKPMZLHSRTKNJ-AWEZNQCLSA-N
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

313.5
MW (Da)
3.23
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27NO3S
MW 313.46
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.04

Activity Summary

EC50 5 meas. best 8.81
IC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcriptional activator protein LasR
CHEMBL1075207
 EC50 8.81 7.4867 1.5 3
PhzR
CHEMBL1075213
 EC50 7.09 7.09 80.5 1
Unchecked
CHEMBL612545
 EC50 7.04 7.04 92.0 1
Transcriptional activator protein LuxR
CHEMBL5351
 IC50 6.35 6.35 450.0 1
Transcriptional activator protein TraR
CHEMBL5865
 IC50 5.75 5.75 1800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 82.3 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcriptional activator protein LasR EC50 = 1.532 nM 8.81 Agonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli JL... 29793752
Transcriptional activator protein LasR EC50 = 7.0 nM 8.15 Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Es... 20669927
PhzR EC50 = 80.46 nM 7.09 Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli JL... 29793752
Unchecked EC50 = 92.0 nM 7.04 Agonist activity at Escherichia coli DH5alpha (pJN105L + pSC11) LasR after 8 hrs... 21798746
Transcriptional activator protein LuxR IC50 = 450.0 nM 6.35 Antagonist activity at Vibrio fischeri ESI 114 (delta-LuxI) LuxR assessed as inh... 21798746
Transcriptional activator protein TraR IC50 = 1800.0 nM 5.75 Antagonist activity at Agrobacterium tumefaciens WCF (pCF372) TraR assessed as i... 21798746
Transcriptional activator protein LasR EC50 = 3200.0 nM 5.5 Agonist activity at Pseudomonas aeruginosa PAO1 MW1 (pUM15) LasR after 8 hrs by ... 21798746

Literature References

PubMed DOI Target Context # Activities
21798746 10.1016/j.bmc.2011.06.071 Transcriptional activator protein LuxR 3
21798746 10.1016/j.bmc.2011.06.071 Transcriptional activator protein TraR 3
21798746 10.1016/j.bmc.2011.06.071 Unchecked 3
21798746 10.1016/j.bmc.2011.06.071 Transcriptional activator protein LasR 3
29793752 10.1016/j.bmc.2018.05.018 PhzR 2
29793752 10.1016/j.bmc.2018.05.018 Transcriptional activator protein LasR 2
21798746 10.1016/j.bmc.2011.06.071 No relevant target 1
21798746 10.1016/j.bmc.2011.06.071 Pseudomonas aeruginosa 1
21798746 10.1016/j.bmc.2011.06.071 Escherichia coli 1
21798746 10.1016/j.bmc.2011.06.071 Aliivibrio fischeri 1
21798746 10.1016/j.bmc.2011.06.071 Agrobacterium tumefaciens 1
20669927 10.1021/jm901742e Transcriptional activator protein LasR 1
24592914 10.1021/jm500215s Unchecked 1
24592914 10.1021/jm500215s Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine