Compound Detail

CHEMBL5483017

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O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5483017
Phase	Preclinical
Structure Type	MOL
InChI Key	IVKWXPBUMQZFCW-UHFFFAOYSA-L
Parent Compound	CHEMBL1160028
Active Moiety	CHEMBL1160028

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

835.9

MW (Da)

6.39

ALogP

HBA

HBD

87.7

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H8I4Na2O6
MW	897.87
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	0.30

Activity Summary

IC50 13 meas. best 7.44

EC50 2 meas. best 5.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.44	5.96	36.0	2
GroEL/GroES CHEMBL4106139	IC50	6.3	6.11	500.0	2
Unchecked CHEMBL612545	EC50	5.92	5.92	1200.0	1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	5.72	5.72	1889.0	1
HSP60/HSP10 CHEMBL4106131	IC50	5.54	5.54	2900.0	1
Thiosulfate sulfurtransferase CHEMBL4295835	IC50	5.04	5.04	9200.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	4.84	4.585	14400.0	2
Beta-adrenergic receptor kinase 1 CHEMBL4079	EC50	4.83	4.83	14690.0	1
Genome polyprotein CHEMBL5980	IC50	4.82	4.82	15000.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	4.45	4.45	35749.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	36.0	nM	7.44	Inhibition of VGLUT in rat synaptic vesicles assessed as [3H]glutamate uptake pr...	20708942
GroEL/GroES	IC50	=	500.0	nM	6.3	Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche...	30852084
Unchecked	EC50	=	1200.0	nM	5.92	Antiviral activity against DENV2 infected in african green monkey Vero cells ass...	34601454
GroEL/GroES	IC50	=	1200.0	nM	5.92	Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch...	30852084
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	1889.0	nM	5.72	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
HSP60/HSP10	IC50	=	2900.0	nM	5.54	Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co...	30852084
Thiosulfate sulfurtransferase	IC50	=	9200.0	nM	5.04	Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodane...	30852084
Hexokinase HKDC1	IC50	=	14400.0	nM	4.84	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Beta-adrenergic receptor kinase 1	EC50	=	14690.0	nM	4.83	PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ...	-
Genome polyprotein	IC50	=	15000.0	nM	4.82	Inhibition of DENV2 His tagged NS2B (48 to 95 residues)/NS3 (1 to 185 residues) ...	34601454
Unchecked	IC50	=	33000.0	nM	4.48	Inhibition of native soluble pig heart MDH assessed as reduction in MDH enzyme a...	30852084
Tyrosyl-DNA phosphodiesterase 2	IC50	=	35749.0	nM	4.45	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Hexokinase HKDC1	IC50	=	47200.0	nM	4.33	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-

Literature References

PubMed	DOI	Target Context	# Activities
30852084	10.1016/j.bmcl.2019.02.028	GroEL/GroES	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
20708942	10.1016/j.bmc.2010.06.069	Unchecked	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
30852084	10.1016/j.bmcl.2019.02.028	Thiosulfate sulfurtransferase	1
30852084	10.1016/j.bmcl.2019.02.028	Unchecked	1
30852084	10.1016/j.bmcl.2019.02.028	HSP60/HSP10	1
30852084	10.1016/j.bmcl.2019.02.028	Chaperonin GroEL	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
31879180	10.1016/j.bmc.2019.115249	Poly(ADP-ribose) glycohydrolase	1
34601454	10.1016/j.bmc.2021.116415	Genome polyprotein	1
34601454	10.1016/j.bmc.2021.116415	Unchecked	1

Data from ChEMBL 36 via Core Engine