Compound Detail

CHEMBL30327

2,3,7,8-TETRACHLORODIBENZO-P-DIOXIN

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Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL30327
Name	2,3,7,8-TETRACHLORODIBENZO-P-DIOXIN
Phase	Preclinical
Structure Type	MOL
InChI Key	HGUFODBRKLSHSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.0

MW (Da)

6.20

ALogP

HBA

HBD

18.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 9.32

EC50 3 meas. best 10.52

IC50 1 meas. best 8.57

Ki 1 meas. best 9.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aryl hydrocarbon receptor CHEMBL6099	EC50	10.52	10.52	0.0	1
Unchecked CHEMBL612545	Kd	9.32	9.204	0.5	5
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.16	9.16	0.7	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.57	8.57	2.7	1
Aryl hydrocarbon receptor CHEMBL3201	EC50	8.05	8.025	9.0	2

Parameter	Value	Units	Species
T1/2	61320.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aryl hydrocarbon receptor	EC50	=	0.03	nM	10.52	Agonist activity at Ah receptor in genetically engineered mouse cells expressing...	21958547
Unchecked	Kd	=	0.48	nM	9.32	Binding affinity of [125I]T4 to rat liver nuclear extract at a dose of 12 ug/Kg	3100800
Unchecked	Kd	=	0.56	nM	9.25	Binding affinity of [125I]T4 to rat liver nuclear extract at a dose of 25 ug/Kg	3100800
Unchecked	Kd	=	0.69	nM	9.16	Binding affinity of [125I]-T4 to rat liver nuclear extract at a dose of 37 ug/Kg	3100800
Vascular endothelial growth factor receptor 1	Ki	=	0.697	nM	9.16	DRUGMATRIX: Vascular Endothelial Growth Factor (VEGF) radioligand binding (ligan...	-
Unchecked	Kd	=	0.7	nM	9.15	Binding affinity of [125I]T4 to rat liver nuclear extract (CONTROL)	3100800
Unchecked	Kd	=	0.72	nM	9.14	Binding affinity of [125I]T4 to rat liver nuclear extract at a dose of 50 ug/Kg	3100800
Vascular endothelial growth factor receptor 1	IC50	=	2.69	nM	8.57	DRUGMATRIX: Vascular Endothelial Growth Factor (VEGF) radioligand binding (ligan...	-
Aryl hydrocarbon receptor	EC50	=	9.0	nM	8.05	Activation of human AhR expressed in Saccharomyces cerevisiae YCM3 coexpressing ...	36274276
Aryl hydrocarbon receptor	EC50	=	10.0	nM	8.0	Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)	9435905

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3885881	Rattus norvegicus	726
3100800	10.1021/jm00384a014	Rattus norvegicus	20
3100800	10.1021/jm00384a014	Unchecked	5
28662965	10.1016/j.bmc.2017.05.047	Aryl hydrocarbon receptor	3
27145071	10.1021/acs.jmedchem.5b01891	Aryl hydrocarbon receptor	2
36274276	10.1016/j.ejmech.2022.114845	Aryl hydrocarbon receptor	1
36459434	10.1021/acs.jmedchem.2c00956	Unchecked	1
24997686	10.1016/j.bmcl.2014.06.009	Homo sapiens	1
24767852	10.1016/j.bmcl.2014.04.013	Aryl hydrocarbon receptor	1
11752118	10.1124/jpet.300.1.206	Solute carrier organic anion transporter family member 1A4	1
2845109	10.1093/jnci/80.17.1383	Multidrug resistance protein 1a	1
21958547	10.1016/j.bmcl.2011.09.008	Aryl hydrocarbon receptor	1
20553011	10.1021/tx1000865	Hepatotoxicity	1
19601638	10.1021/np900051s	MCF7	1
19272677	10.1016/j.ejmech.2009.02.014	Mus musculus	1
19719119	10.1021/jm900199u	Aryl hydrocarbon receptor	1
9435905	10.1021/jm970488n	Aryl hydrocarbon receptor	1
14684315	10.1016/j.bmcl.2003.10.002	Aryl hydrocarbon receptor	1

Data from ChEMBL 36 via Core Engine