Compound Detail

CHEMBL429694

CONGO RED

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Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL429694
Name	CONGO RED
Phase	Preclinical
Structure Type	MOL
InChI Key	IQFVPQOLBLOTPF-HKXUKFGYSA-L
Parent Compound	CHEMBL116955
Active Moiety	CHEMBL116955

Known Names

C.i. direct red 28 Congazone sodium Congo red NSC-56651 NSC-7232 NSC-75913

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

652.7

MW (Da)

8.15

ALogP

HBA

HBD

210.2

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C32H22N6Na2O6S2
MW	696.68
Aromatic Rings	6
Heavy Atoms	46
NP-Likeness	-0.24

Activity Summary

IC50 18 meas. best 6.47

Kd 3 meas. best 5.96

Ki 3 meas. best 7.0

EC50 1 meas. best 6.35

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Choline O-acetyltransferase CHEMBL4039	Ki	7.0	7.0	100.0	1
Beta-lactamase CHEMBL2026	IC50	6.47	5.7057	340.0	7
Dihydrofolate reductase CHEMBL2575	IC50	6.4	6.4	400.0	1
Unchecked CHEMBL612545	EC50	6.35	6.35	450.0	1
No relevant target CHEMBL2362975	Kd	5.96	5.89	1100.0	2
Amyloid-beta precursor protein CHEMBL2487	IC50	5.89	5.89	1300.0	2
Autotaxin CHEMBL3691	IC50	5.88	5.88	1310.0	1
Unchecked CHEMBL612545	IC50	5.78	5.39	1650.0	2
Autotaxin CHEMBL3691	Ki	5.72	5.72	1890.0	1
Unchecked CHEMBL612545	Ki	5.7	5.7	2000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.26	5.26	5500.0	1
Unchecked CHEMBL612545	Kd	4.89	4.89	13000.0	1
PH domain leucine-rich repeat-containing protein phosphatase 2 CHEMBL1275209	IC50	4.48	4.48	33000.0	1
Chymotrypsin-C CHEMBL2386	IC50	4.4	4.4	40000.0	1
Beta-galactosidase CHEMBL2522	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Choline O-acetyltransferase	Ki	=	100.0	nM	7.0	Inhibition of choline acetyltransferase isolated from squid head ganglia	7310833
Beta-lactamase	IC50	=	340.0	nM	6.47	Inhibition of 1 nM AmpC beta lactamase	17149857
Dihydrofolate reductase	IC50	=	400.0	nM	6.4	Inhibitory activity against cloned Dihydrofolate reductase (cDHFR)	11931626
Unchecked	EC50	=	450.0	nM	6.35	Inhibition of RML prion protein infected in mouse dividing ScN2a-cl3 cells expre...	24183589
Beta-lactamase	IC50	=	650.0	nM	6.19	Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentra...	11931626
No relevant target	Kd	=	1100.0	nM	5.96	Apparent dissociation constant was measured at 10 mM salt	10425090
Amyloid-beta precursor protein	IC50	=	1300.0	nM	5.89	Inhibition of Abeta42 (unknown origin) aggregation measured after 24 hrs by ThT ...	27256911
Amyloid-beta precursor protein	IC50	=	1300.0	nM	5.89	Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) a...	28216401
Autotaxin	IC50	=	1310.0	nM	5.88	Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in ba...	20349977
No relevant target	Kd	=	1500.0	nM	5.82	Apparent dissociation constant was measured at 110 mM salt	10425090
Unchecked	IC50	=	1650.0	nM	5.78	Inhibition of beta amyloid protein 1-42 aggregation by thioflavin T assay	17681794
Autotaxin	Ki	=	1890.0	nM	5.72	Noncompetitive inhibition of human recombinant C-terminal FLAG-tagged autotaxin ...	20349977
Unchecked	Ki	=	2000.0	nM	5.7	Inhibition of Escherichia coli R67 DHFR	22424148
Beta-lactamase	IC50	=	2200.0	nM	5.66	Inhibition of 10 nM AmpC beta lactamase	17149857
Beta-lactamase	IC50	=	3900.0	nM	5.41	Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentr...	11931626
Beta-lactamase	IC50	=	3900.0	nM	5.41	Inhibitory activity against beta-lactamase	11931626
Beta-lactamase	IC50	=	4000.0	nM	5.4	Inhibitory activity against Beta-lactamase from DMSO stock was determined	13678405
Beta-lactamase	IC50	=	4000.0	nM	5.4	Inhibitory activity against Amp C beta-Lactamase	13678405
NON-PROTEIN TARGET	IC50	=	5500.0	nM	5.26	Antiprion activity in human transmissible spongiform encephalopathies agent Fuku...	21277202
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of synthetic amyloid beta-42 oligomerization by ELISA	17284452

Literature References

PubMed	DOI	Target Context	# Activities
20349977	10.1021/jm901718z	Autotaxin	12
11931626	10.1021/jm010533y	Beta-lactamase	6
13678405	10.1021/jm030266r	Beta-lactamase	5
17284452	10.1074/jbc.m608207200	Unchecked	4
17149857	10.1021/jm061103g	Beta-lactamase	4
18223646	10.1038/nchembio.65	Unchecked	3
22341944	10.1016/j.bmcl.2012.01.090	Acetylcholinesterase	3
10425090	10.1021/jm990103w	No relevant target	3
21669531	10.1016/j.bmcl.2011.05.018	Unchecked	2
17850125	10.1021/jm070559a	Acetylcholinesterase	2
18954037	10.1021/jm8009684	Acetylcholinesterase	2
17681794	10.1016/j.bmc.2007.07.003	Acetylcholinesterase	2
19640715	10.1016/j.bmcl.2009.07.082	Unchecked	2
17158937	10.1128/aac.01510-06	Nakaseomyces glabratus	2
16279784	10.1021/jm050635e	Amyloid-beta precursor protein	2
12350137	10.1021/np010039x	PC-12	2
21871694	10.1016/j.ejmech.2011.08.002	Acetylcholinesterase	2
18223646	10.1038/nchembio.65	Eukaryotic peptide chain release factor GTP-binding subunit	2
20100876	10.1128/aac.01364-09	Nakaseomyces glabratus	2
10425090	10.1021/jm990103w	Unchecked	2

Data from ChEMBL 36 via Core Engine