Compound Detail

CHEMBL476648

ADOCIAQUINONE B

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C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(NCCS1(=O)=O)C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL476648
Name	ADOCIAQUINONE B
Phase	Preclinical
Structure Type	MOL
InChI Key	KJMXEMKLXNMFIG-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

423.4

MW (Da)

2.07

ALogP

HBA

HBD

110.5

PSA (Å²)

0.69

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	C22H17NO6S
MW	423.45
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	1.76

Activity Summary

IC50 13 meas. best 7.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
M-phase inducer phosphatase 2 CHEMBL4804	IC50	7.16	7.095	70.0	4
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha CHEMBL2221345	IC50	6.7	6.02	200.0	2
Dual specificity protein phosphatase 1 CHEMBL5623	IC50	5.96	5.96	1100.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	5.82	5.82	1530.0	1
T47D CHEMBL614361	IC50	5.54	5.54	2900.0	1
MDA-MB-231 CHEMBL400	IC50	5.21	5.21	6100.0	1
HCT-116 CHEMBL394	IC50	4.68	4.68	21000.0	1
XRS6 CHEMBL614060	IC50	4.64	4.64	23000.0	1
A2780 CHEMBL614004	IC50	4.58	4.58	26000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
M-phase inducer phosphatase 2	IC50	=	70.0	nM	7.16	Inhibition of human recombinant CDC25B	18789703
M-phase inducer phosphatase 2	IC50	=	70.0	nM	7.16	Inhibition of Cdc25B	22524450
M-phase inducer phosphatase 2	IC50	=	80.0	nM	7.1	Inhibition of histidine-tagged full length human Cdc25B expressed in Escherichia...	19028102
M-phase inducer phosphatase 2	IC50	=	110.0	nM	6.96	Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain express...	19028102
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	IC50	=	200.0	nM	6.7	Inhibition of 1,10-phenanthroline-induced HIF1 activation in human T47D cells af...	22938093
Dual specificity protein phosphatase 1	IC50	=	1100.0	nM	5.96	Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human He...	19028102
Dual specificity protein phosphatase 6	IC50	=	1530.0	nM	5.82	Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed i...	19028102
T47D	IC50	=	2900.0	nM	5.54	Cytotoxicity against human T47D cells after 48 hrs by SRB assay	22938093
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	IC50	=	4600.0	nM	5.34	Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs b...	22938093
MDA-MB-231	IC50	=	6100.0	nM	5.21	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay	22938093
HCT-116	IC50	=	21000.0	nM	4.68	Cytotoxicity against HCT116 cells.	7473578
XRS6	IC50	=	23000.0	nM	4.64	Cytotoxicity against CHO cell line xrs6	7473578
A2780	IC50	=	26000.0	nM	4.58	Antiproliferative activity against human A2780 cells after 2 days by alamar-blue...	19028102

Literature References

PubMed	DOI	Target Context	# Activities
22938093	10.1021/np3002892	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	4
19028102	10.1016/j.bmc.2008.10.090	M-phase inducer phosphatase 2	2
22938093	10.1021/np3002892	Hep 3B2	2
7473578	10.1021/jm00022a016	HCT-116	1
7473578	10.1021/jm00022a016	XRS6	1
7473578	10.1021/jm00022a016	DNA topoisomerase II	1
7473578	10.1021/jm00022a016	DNA topoisomerase 2	1
7473578	10.1021/jm00022a016	Unchecked	1
19028102	10.1016/j.bmc.2008.10.090	A2780	1
19028102	10.1016/j.bmc.2008.10.090	Dual specificity protein phosphatase 1	1
19028102	10.1016/j.bmc.2008.10.090	Dual specificity protein phosphatase 6	1
18789703	10.1016/j.bmc.2008.08.009	M-phase inducer phosphatase 2	1
22524450	10.1021/jm201624h	M-phase inducer phosphatase 2	1
22938093	10.1021/np3002892	T47D	1
22938093	10.1021/np3002892	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine