Compound Detail

CHEMBL395102

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O=C(O)/C=C/C(=O)Nc1ccc(Nc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL395102
Phase	Preclinical
Structure Type	MOL
InChI Key	QBYWTLIASGXCDV-ZHACJKMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.3

MW (Da)

3.01

ALogP

HBA

HBD

78.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 4.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Biliverdin-producing heme oxygenase CHEMBL3988622	Kd	4.81	4.81	15600.0	1
Unchecked CHEMBL612545	Kd	4.81	4.775	15600.0	2
Heme oxygenase CHEMBL1075209	Kd	4.7	4.7	20100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	15600.0	nM	4.81	Binding affinity to Neisseria meningitidis heme oxygenase	17629261
Biliverdin-producing heme oxygenase	Kd	=	15600.0	nM	4.81	Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expresse...	-
Unchecked	Kd	=	18400.0	nM	4.74	Binding affinity to Pseudomonas aeruginosa apo Heme oxygenase expressed in Esche...	23379514
Heme oxygenase	Kd	=	20100.0	nM	4.7	Binding affinity to Pseudomonas aeruginosa heme oxygenase	17629261
Heme oxygenase	Kd	=	20100.0	nM	4.7	Binding affinity to Pseudomonas aeruginosa MPAO1 wild type apo heme oxygenase by...	-

PubMed	DOI	Target Context	# Activities
23379514	10.1021/jm301819k	Pseudomonas aeruginosa	4
17629261	10.1021/jm0700969	Pseudomonas aeruginosa	3
23379514	10.1021/jm301819k	Unchecked	3
17629261	10.1021/jm0700969	Unchecked	2
17629261	10.1021/jm0700969	Heme oxygenase	1

Data from ChEMBL 36 via Core Engine