Compound Detail

CHEMBL490355

SULFURETIN

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O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL490355
Name	SULFURETIN
Phase	Preclinical
Structure Type	MOL
InChI Key	RGNXWPVNPFAADO-NSIKDUERSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

270.2

MW (Da)

2.42

ALogP

HBA

HBD

87.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C15H10O5
MW	270.24
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	0.67

Activity Summary

IC50 39 meas. best 6.07

EC50 3 meas. best 6.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania donovani CHEMBL367	EC50	6.48	5.91	330.0	2
Aurora kinase A CHEMBL4722	IC50	6.07	6.07	850.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	6.02	6.02	950.0	1
Serine/threonine-protein kinase 17B CHEMBL3980	IC50	5.99	5.99	1020.0	1
Cyclin-dependent kinase 5 CHEMBL4036	IC50	5.82	5.82	1500.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.81	5.81	1534.6	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.71	5.71	1950.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	5.7	5.7	2020.0	1
Cyclin-dependent kinase 9 CHEMBL3116	IC50	5.67	5.67	2160.0	1
Death-associated protein kinase 3 CHEMBL2468	IC50	5.63	5.63	2330.0	1
Cyclin-dependent kinase 6 CHEMBL2508	IC50	5.61	5.61	2440.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	5.55	5.55	2820.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	5.54	5.54	2880.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	5.51	5.51	3100.0	1
Death-associated protein kinase 2 CHEMBL3123	IC50	5.51	5.51	3070.0	1
HT-22 CHEMBL614316	EC50	5.46	5.46	3500.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.38	5.38	4160.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.37	5.37	4260.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	5.33	5.33	4630.0	1
RAW264.7 CHEMBL612557	IC50	5.23	4.62	5900.0	3
Serine/threonine-protein kinase 17A CHEMBL4525	IC50	5.23	5.23	5850.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	5.22	5.22	6020.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.03	5.03	9320.0	1
Death-associated protein kinase 1 CHEMBL2558	IC50	4.88	4.88	13150.0	1
Intestinal-type alkaline phosphatase CHEMBL3151	IC50	4.71	4.71	19700.0	1
Prothrombin CHEMBL4471	IC50	4.66	4.66	21700.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.62	4.62	23800.0	1
Neuraminidase CHEMBL6135	IC50	4.53	4.42	29600.0	3
BV-2 CHEMBL614781	IC50	4.5	4.5	31400.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	4.43	4.43	37030.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	IC50	4.28	4.28	52900.0	1
Intestinal-type alkaline phosphatase CHEMBL5573	IC50	4.18	4.18	66300.0	1
Unchecked CHEMBL612545	IC50	4.17	4.17	67600.0	1
Alkaline phosphatase, germ cell type CHEMBL3402	IC50	4.17	4.17	67200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.11	4.11	78500.0	1
Arginase-1 CHEMBL1075060	IC50	3.36	3.36	437000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania donovani	EC50	=	330.0	nM	6.48	Antileishmanial activity against Leishmania donovani amastigotes	37421889
Aurora kinase A	IC50	=	850.0	nM	6.07	Inhibition of human AURORA-A	28249207
Angiopoietin-1 receptor	IC50	=	950.0	nM	6.02	Inhibition of human TEK	28249207
Serine/threonine-protein kinase 17B	IC50	=	1020.0	nM	5.99	Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation ...	28249207
Cyclin-dependent kinase 5	IC50	=	1500.0	nM	5.82	Inhibition of human CDK5	28249207
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	1534.63	nM	5.81	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Glycogen synthase kinase-3 beta	IC50	=	1950.0	nM	5.71	Inhibition of human GSK3beta	28249207
Tyrosine-protein kinase ITK/TSK	IC50	=	2020.0	nM	5.7	Inhibition of human ITK	28249207
Cyclin-dependent kinase 9	IC50	=	2160.0	nM	5.67	Inhibition of human CDK9	28249207
Death-associated protein kinase 3	IC50	=	2330.0	nM	5.63	Inhibition of human DAPK3	28249207
Cyclin-dependent kinase 6	IC50	=	2440.0	nM	5.61	Inhibition of human CDK6	28249207
Cyclin-dependent kinase 4	IC50	=	2820.0	nM	5.55	Inhibition of human CDK4	28249207
Tyrosine-protein kinase Blk	IC50	=	2880.0	nM	5.54	Inhibition of human BLK	28249207
Death-associated protein kinase 2	IC50	=	3070.0	nM	5.51	Inhibition of human DAPK2	28249207
Xanthine dehydrogenase/oxidase	IC50	=	3100.0	nM	5.51	Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 m...	28545814
HT-22	EC50	=	3500.0	nM	5.46	Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel...	32991171
Amine oxidase [flavin-containing] A	IC50	=	4160.0	nM	5.38	Inhibition of human recombinant MAOA using kynuramine as substrate preincubated ...	29395970
Tyrosine-protein kinase JAK3	IC50	=	4260.0	nM	5.37	Inhibition of human JAK3	28249207
Leishmania donovani	EC50	=	4580.0	nM	5.34	Antileishmanial activity against Leishmania donovani promastigotes	37421889
Tyrosine-protein kinase SYK	IC50	=	4630.0	nM	5.33	Inhibition of human SYK	28249207

Literature References

PubMed	DOI	Target Context	# Activities
18640042	10.1016/j.bmc.2008.06.049	Neuraminidase	3
27815122	10.1016/j.bmcl.2016.10.072	HT-22	3
36126323	10.1021/acs.jmedchem.2c01150	No relevant target	3
21723122	10.1016/j.bmcl.2011.05.117	RAW264.7	3
37421889	10.1016/j.ejmech.2023.115609	Leishmania donovani	2
29395970	10.1016/j.bmcl.2018.01.049	Amine oxidase [flavin-containing] A	2
27815122	10.1016/j.bmcl.2016.10.072	Unchecked	2
29395970	10.1016/j.bmcl.2018.01.049	Amine oxidase [flavin-containing] B	2
20116898	10.1016/j.ejmech.2010.01.005	Neuraminidase	2
18640042	10.1016/j.bmc.2008.06.049	MDCK	2
12762787	10.1021/np020522n	Unchecked	2
18640042	10.1016/j.bmc.2008.06.049	Unchecked	1
23062825	10.1016/j.bmc.2012.09.040	Acetylcholinesterase	1
23062825	10.1016/j.bmc.2012.09.040	Cholinesterase	1
23927974	10.1016/j.bmcl.2013.07.020	Cyclin-dependent kinase 5/CDK5 activator 1	1
24630560	10.1016/j.bmcl.2014.02.039	Aromatase	1
25468034	10.1016/j.bmc.2014.11.004	Acetylcholinesterase	1
18640042	10.1016/j.bmc.2008.06.049	Influenza A virus	1
27815122	10.1016/j.bmcl.2016.10.072	NON-PROTEIN TARGET	1
11141121	10.1021/np000292h	Radical scavenging activity	1

Data from ChEMBL 36 via Core Engine