Compound Detail

CHEMBL432519

TINGENONE

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL432519
Name	TINGENONE
Phase	Preclinical
Structure Type	MOL
InChI Key	WSTYNZDAOAEEKG-GWJSGULQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.6

MW (Da)

6.42

ALogP

HBA

HBD

54.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 7.24

Ki 1 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-1 CHEMBL4801	IC50	7.24	7.24	58.0	1
ADMET CHEMBL612558	IC50	7.24	7.24	58.0	1
HL-60 CHEMBL383	IC50	6.3	6.3	500.0	1
Giardia intestinalis CHEMBL612652	IC50	6.13	6.13	740.0	1
MCF7 CHEMBL387	IC50	5.52	5.52	3000.0	1
Replicase polyprotein 1ab CHEMBL5118	Ki	5.4	5.4	4000.0	1
RPMI-8226 CHEMBL614882	IC50	5.16	5.16	7000.0	1
Unchecked CHEMBL612545	IC50	5.1	5.1	8000.0	1
Replicase polyprotein 1ab CHEMBL5118	IC50	5.0	5.0	9900.0	1
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	4.89	4.89	13000.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	4.21	4.21	61600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	58.0	nM	7.24	Inhibitory activity against LPS-stimulated 1L-1beta release by cultured human mo...	9873452
Caspase-1	IC50	=	58.0	nM	7.24	Inhibition of Interleukin-1beta-converting enzyme (unknown origin)	37857145
HL-60	IC50	=	500.0	nM	6.3	Cytotoxicity against human HL60 cells after 48 hrs by MTT assay	21090801
Giardia intestinalis	IC50	=	740.0	nM	6.13	Antiprotozoal activity against Giardia intestinalis IMSS:0696:1 trophozoites aft...	17385912
MCF7	IC50	=	3000.0	nM	5.52	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	21090801
Replicase polyprotein 1ab	Ki	=	4000.0	nM	5.4	Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of ...	20167482
RPMI-8226	IC50	=	7000.0	nM	5.16	Growth inhibition of human RPMI8226 cells	18164197
Unchecked	IC50	=	8000.0	nM	5.1	Inhibition of tubulin polymerization	18164197
Replicase polyprotein 1ab	IC50	=	9900.0	nM	5.0	Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of ...	20167482
Aldo-keto reductase family 1 member B1	IC50	=	13000.0	nM	4.89	Inhibition of aldose reductase in rat lens homogenate	14510595
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	61600.0	nM	4.21	Inhibition of recombinant SHP2	21193311

PubMed	DOI	Target Context	# Activities
10637057	10.1021/jf990008w	Cydia pomonella	18
21090801	10.1021/np100517u	HL-60	4
21090801	10.1021/np100517u	MCF7	4
8158155	10.1021/np50103a001	NON-PROTEIN TARGET	4
11678653	10.1021/np010123c	Saccharomyces cerevisiae	3
20167482	10.1016/j.bmcl.2010.01.152	Replicase polyprotein 1ab	2
8158155	10.1021/np50103a001	SK-MEL-2	1
7714534	10.1021/np50114a009	P388	1
8158155	10.1021/np50103a001	Col2	1
8158155	10.1021/np50103a001	ZR-75-1	1
8158155	10.1021/np50103a001	LNCaP	1
8158155	10.1021/np50103a001	A-431	1
8158155	10.1021/np50103a001	KB	1
9873452	10.1016/s0960-894x(98)00331-x	ADMET	1
37857145	10.1016/j.ejmech.2023.115861	Caspase-1	1
8158155	10.1021/np50103a001	HT-1080	1
8158155	10.1021/np50103a001	P388	1
14510595	10.1021/np0301543	Aldo-keto reductase family 1 member B1	1
18164197	10.1016/j.bmcl.2007.12.016	RPMI-8226	1
18164197	10.1016/j.bmcl.2007.12.016	Unchecked	1

Data from ChEMBL 36 via Core Engine