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Compound Detail

CHEMBL1160008

IODOPHTHALEIN
🧪 Phase II
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🧪 Phase II
O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1160008
Name IODOPHTHALEIN
Phase Phase II
Structure Type MOL
InChI Key KVFPRLVRGPLMDH-UHFFFAOYSA-N

Known Names

Iodophthalein sodium free acid Nosophen Nosophene NSC-164900 NSC-4904 Tetraiodophenolphthalein
8
Targets
21
Activities
1
Assay Types
0
PK Parameters
12
Publications
6
Known Names

Molecular Properties

821.9
MW (Da)
6.32
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem io-

Extended Properties

Molecular Formula C20H10I4O4
MW 821.91
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.10

Activity Summary

IC50 21 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.06 5.744 880.0 5
Beta-lactamase
CHEMBL2026
 IC50 6.0 5.5633 1000.0 6
Beta-lactamase TEM
CHEMBL2065
 IC50 5.52 5.375 3000.0 4
Beta-lactamase TEM
CHEMBL2364670
 IC50 5.47 5.47 3400.0 1
Chymotrypsin-C
CHEMBL2386
 IC50 4.96 4.96 11000.0 1
Chymotrypsinogen B
CHEMBL4796
 IC50 4.96 4.96 11000.0 1
Dihydrofolate reductase
CHEMBL2575
 IC50 4.7 4.7 20000.0 1
Malate dehydrogenase
CHEMBL4255
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 880.0 nM 6.06 Inhibition of bacterial Beta-lactamase TEM-1 G238S mutant pre-incubated for 5 mi... 31589047
Unchecked IC50 = 920.0 nM 6.04 Inhibition of bacterial Beta-lactamase TEM-1 M182T/G238S mutant pre-incubated fo... 31589047
Beta-lactamase IC50 = 1000.0 nM 6.0 Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentra... 11931626
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of bacterial Beta-lactamase TEM-1 R164S mutant pre-incubated for 5 mi... 31589047
Beta-lactamase IC50 = 3000.0 nM 5.52 Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentr... 11931626
Beta-lactamase IC50 = 3000.0 nM 5.52 Inhibitory activity against beta-lactamase 11931626
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of beta-lactamase from Escherichia coli 12672248
Beta-lactamase IC50 = 3000.0 nM 5.52 Inhibitory activity against Beta-lactamase from DMSO stock was determined 13678405
Beta-lactamase TEM IC50 = 3000.0 nM 5.52 Inhibitory activity against TEM-1 Beta-lactamase mutant M182T at 42 degree Centi... 13678405
Beta-lactamase TEM IC50 = 3000.0 nM 5.52 Inhibitory activity against TEM-1 Beta-lactamase mutant G238A at 24 degree Centi... 13678405
Beta-lactamase IC50 = 3000.0 nM 5.52 Inhibitory activity against Amp C beta-Lactamase 13678405
Beta-lactamase TEM IC50 = 3400.0 nM 5.47 Inhibition of bacterial wild type Beta-lactamase TEM-1 pre-incubated for 5 mins ... 31589047
Unchecked IC50 = 4700.0 nM 5.33 Inhibition of bacterial Beta-lactamase TEM-1 M182T mutant pre-incubated for 5 mi... 31589047
Beta-lactamase TEM IC50 = 5000.0 nM 5.3 Inhibitory activity against TEM-1 Beta-lactamase mutant M182T at 42 degree Centi... 13678405
Beta-lactamase IC50 = 5000.0 nM 5.3 Inhibitory activity against beta-lactamase in the presence of 500 mMKPi concentr... 11931626
Beta-lactamase TEM IC50 = 7000.0 nM 5.16 Inhibitory activity against TEM-1 Beta-lactamase mutant G238A at 42 degree Centi... 13678405
Chymotrypsinogen B IC50 = 11000.0 nM 4.96 Inhibitory activity against Chymotrypsinogen from Thermus flavus 12672248
Chymotrypsin-C IC50 = 11000.0 nM 4.96 Inhibitory activity against chymotrypsinogen 11931626
Dihydrofolate reductase IC50 = 20000.0 nM 4.7 Inhibitory activity against cloned Dihydrofolate reductase (cDHFR) 11931626
Malate dehydrogenase IC50 = 25000.0 nM 4.6 Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus 12672248

Literature References

PubMed DOI Target Context # Activities
11931626 10.1021/jm010533y Beta-lactamase 6
13678405 10.1021/jm030266r Beta-lactamase 5
13678405 10.1021/jm030266r Beta-lactamase TEM 4
31589047 10.1021/acs.jmedchem.9b01019 Unchecked 4
12672248 10.1021/jm020427b Unchecked 1
12672248 10.1021/jm020427b Chymotrypsinogen B 1
12672248 10.1021/jm020427b Malate dehydrogenase 1
11931626 10.1021/jm010533y Chymotrypsin-C 1
11931626 10.1021/jm010533y Dihydrofolate reductase 1
11931626 10.1021/jm010533y Beta-galactosidase 1
11931626 10.1021/jm010533y Unchecked 1
31589047 10.1021/acs.jmedchem.9b01019 Beta-lactamase TEM 1

Data from ChEMBL 36 via Core Engine