Compound Detail

CHEMBL2311932

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O=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ccc2nonc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2311932
Phase	Preclinical
Structure Type	MOL
InChI Key	PVQSVWLZGINSSA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.1

MW (Da)

4.18

ALogP

HBA

HBD

94.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.92

Kd 2 meas. best 9.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	9.77	9.77	0.2	1
Aryl hydrocarbon receptor nuclear translocator/Endothelial PAS domain-containing protein 1 CHEMBL3885518	IC50	6.92	6.92	120.0	1
Unchecked CHEMBL612545	IC50	6.92	6.92	120.0	1
Endothelial PAS domain-containing protein 1 CHEMBL1744522	Kd	6.77	6.77	170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	0.17	nM	9.77	Binding affinity to human wild type HIF2alpha assessed as dissociation constant ...	33569941
Aryl hydrocarbon receptor nuclear translocator/Endothelial PAS domain-containing protein 1	IC50	=	120.0	nM	6.92	Inhibition of GST-tagged PAS-B domain of HIF-2alpha-Flag-tagged PAS-B domain of ...	23363003
Unchecked	IC50	=	120.0	nM	6.92	Inhibition of HIF (unknown origin)	33569941
Endothelial PAS domain-containing protein 1	Kd	=	170.0	nM	6.77	Binding affinity to wild type PAS-B domain of HIF-2alpha (unknown origin) by iso...	23363003

PubMed	DOI	Target Context	# Activities
33569941	10.1021/acs.jmedchem.0c01901	Unchecked	2
23363003	10.1021/jm301847z	Endothelial PAS domain-containing protein 1	1
23363003	10.1021/jm301847z	Aryl hydrocarbon receptor nuclear translocator/Endothelial PAS domain-containing protein 1	1

Data from ChEMBL 36 via Core Engine