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Compound Detail

CHEMBL468790

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O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468790
Phase Preclinical
Structure Type MOL
InChI Key IMJUHEKUNKCNGB-JTQLQIEISA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

345.1
MW (Da)
1.27
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12INO3
MW 345.14
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.95

Activity Summary

IC50 8 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcriptional activator protein LuxR
CHEMBL5867
 IC50 6.22 6.145 600.0 2
Transcriptional activator protein LuxR
CHEMBL5351
 IC50 6.07 6.06 860.0 2
Transcriptional activator protein TraR
CHEMBL5865
 IC50 5.9 5.9 1250.0 2
Transcriptional activator protein LasR
CHEMBL1075207
 IC50 5.76 5.76 1720.0 1
Unchecked
CHEMBL612545
 IC50 5.76 5.76 1720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcriptional activator protein LuxR IC50 = 600.0 nM 6.22 Antagonist activity against LuxR mediated quorum sensing system in Vibrio fische... 34626877
Transcriptional activator protein LuxR IC50 = 860.0 nM 6.07 Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibitio... 18760602
Transcriptional activator protein LuxR IC50 = 860.0 nM 6.07 Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C... 20669927
Transcriptional activator protein LuxR IC50 = 900.0 nM 6.05 Antagonist activity at Aliivibrio fischeri ES114 LuxR after 4 to 8 hrs by lumine... 31918952
Transcriptional activator protein TraR IC50 = 1250.0 nM 5.9 Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as... 18760602
Transcriptional activator protein TraR IC50 = 1250.0 nM 5.9 Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 10... 20669927
Unchecked IC50 = 1720.0 nM 5.76 Antagonist activity at Escherichia coli DH5alpha LasR receptor assessed as inhib... 18760602
Transcriptional activator protein LasR IC50 = 1720.0 nM 5.76 Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escheri... 20669927

Literature References

PubMed DOI Target Context # Activities
18760602 10.1016/j.bmcl.2008.07.089 Transcriptional activator protein TraR 1
18760602 10.1016/j.bmcl.2008.07.089 Unchecked 1
18760602 10.1016/j.bmcl.2008.07.089 Transcriptional activator protein LuxR 1
20669927 10.1021/jm901742e Transcriptional activator protein LuxR 1
20669927 10.1021/jm901742e Transcriptional activator protein TraR 1
20669927 10.1021/jm901742e Transcriptional activator protein LasR 1
31918952 10.1016/j.bmc.2019.115282 Transcriptional activator protein LuxR 1
34626877 10.1016/j.ejmech.2021.113864 Transcriptional activator protein LuxR 1

Data from ChEMBL 36 via Core Engine