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Compound Detail

CHEMBL2376551

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Oc1ccc(C(c2c[nH]c3ccc(I)cc23)c2c[nH]c3ccc(I)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376551
Phase Preclinical
Structure Type MOL
InChI Key OCERAZFZZRBXEE-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

590.2
MW (Da)
6.74
ALogP
1
HBA
3
HBD
51.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16I2N2O
MW 590.20
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -0.28

Activity Summary

IC50 5 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 5.94 5.81 1150.0 2
Cryptococcus neoformans
CHEMBL365
 IC50 5.75 5.75 1800.0 1
Leishmania donovani
CHEMBL367
 IC50 4.72 4.56 19070.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 1150.0 nM 5.94 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 23517732
Cryptococcus neoformans IC50 = 1800.0 nM 5.75 Antifungal activity against Cryptococcus neoformans ATCC 90113 by CLSI method 23517732
Staphylococcus aureus IC50 = 2100.0 nM 5.68 Antibacterial activity against Staphylococcus aureus ATCC 29213 by CLSI method 23517732
Leishmania donovani IC50 = 19070.0 nM 4.72 Antileishmanial activity against promastigote of Leishmania donovani after 72 hr... 23517732
Leishmania donovani IC50 = 39760.0 nM 4.4 Antileishmanial activity against axenic amastigote of Leishmania donovani after ... 23517732

Literature References

PubMed DOI Target Context # Activities
23517732 10.1016/j.ejmech.2013.02.024 Staphylococcus aureus 6
23517732 10.1016/j.ejmech.2013.02.024 Leishmania donovani 4
23517732 10.1016/j.ejmech.2013.02.024 Mycobacterium intracellulare 3
23517732 10.1016/j.ejmech.2013.02.024 Cryptococcus neoformans 3
23517732 10.1016/j.ejmech.2013.02.024 Vero 1
23517732 10.1016/j.ejmech.2013.02.024 Aspergillus fumigatus 1
23517732 10.1016/j.ejmech.2013.02.024 Candida albicans 1

Data from ChEMBL 36 via Core Engine