Compound Detail

CHEMBL244625

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CN(C)c1ccc(/C=N/NC(=N)N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244625
Phase	Preclinical
Structure Type	MOL
InChI Key	KGSVTIOPRMVDLA-NTUHNPAUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

205.3

MW (Da)

0.57

ALogP

HBA

HBD

77.5

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Biliverdin-producing heme oxygenase CHEMBL3988622	Kd	4.91	4.91	12200.0	1
Heme oxygenase CHEMBL1075209	Kd	4.8	4.66	15900.0	2
Unchecked CHEMBL612545	Kd	4.64	4.575	22900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Biliverdin-producing heme oxygenase	Kd	=	12200.0	nM	4.91	Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expresse...	-
Heme oxygenase	Kd	=	15900.0	nM	4.8	Binding affinity to Pseudomonas aeruginosa MPAO1 wild type apo heme oxygenase by...	-
Unchecked	Kd	=	22900.0	nM	4.64	Binding affinity to Neisseria meningitidis heme oxygenase	17629261
Heme oxygenase	Kd	=	30000.0	nM	4.52	Binding affinity to Pseudomonas aeruginosa heme oxygenase	17629261
Unchecked	Kd	=	31200.0	nM	4.51	Binding affinity to Pseudomonas aeruginosa apo Heme oxygenase expressed in Esche...	23379514

PubMed	DOI	Target Context	# Activities
23379514	10.1021/jm301819k	Pseudomonas aeruginosa	5
23379514	10.1021/jm301819k	Unchecked	3
17629261	10.1021/jm0700969	Unchecked	2
17629261	10.1021/jm0700969	Heme oxygenase	1
17629261	10.1021/jm0700969	Pseudomonas aeruginosa	1

Data from ChEMBL 36 via Core Engine