Compound Detail

CHEMBL5209436

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O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Br)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5209436
Phase	Preclinical
Structure Type	MOL
InChI Key	MQGMNHQKJHOOPB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.2

MW (Da)

2.06

ALogP

HBA

HBD

129.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 2 meas. best 7.19

IC50 1 meas. best 6.89

Kd 1 meas. best 9.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Urease subunit alpha/Urease subunit beta CHEMBL3885651	Kd	9.47	9.47	0.3	1
Urease subunit alpha/Urease subunit beta CHEMBL3885651	Ki	7.19	6.555	65.0	2
Urease subunit alpha/Urease subunit beta CHEMBL3885651	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Urease subunit alpha/Urease subunit beta	Kd	=	0.34	nM	9.47	Binding affinity to Helicobacter pyroli urease assessed as dissociation constant...	36332883
Urease subunit alpha/Urease subunit beta	Ki	=	65.0	nM	7.19	Mixed type inhibition of Helicobacter pyroli urease assessed as dissociation con...	36332883
Urease subunit alpha/Urease subunit beta	IC50	=	130.0	nM	6.89	Inhibition of Helicobacter pylori urease	36332883
Urease subunit alpha/Urease subunit beta	Ki	=	1200.0	nM	5.92	Mixed type inhibition of Helicobacter pyroli urease assessed as dissociation con...	36332883

PubMed	DOI	Target Context	# Activities
36332883	10.1016/j.bmcl.2022.129043	Urease subunit alpha/Urease subunit beta	7
36332883	10.1016/j.bmcl.2022.129043	HepG2	1
36332883	10.1016/j.bmcl.2022.129043	SGC-7901	1
36332883	10.1016/j.bmcl.2022.129043	K562	1

Data from ChEMBL 36 via Core Engine