Compound Detail

CHEMBL2346953

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CC(C)c1ccc(/C=N/NC(=N)N)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2346953
Phase	Preclinical
Structure Type	MOL
InChI Key	KRWUGYXMXJBFQU-FJUODKGNSA-N
Parent Compound	CHEMBL2365776
Active Moiety	CHEMBL2365776

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

204.3

MW (Da)

1.63

ALogP

HBA

HBD

74.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 4.95

IC50 1 meas. best 5.22

Kd 1 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heme oxygenase CHEMBL1075209	Kd	5.24	5.24	5700.0	1
Glutamate [NMDA] receptor CHEMBL2094124	IC50	5.22	5.22	6025.6	1
Unchecked CHEMBL612545	EC50	4.95	4.95	11300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heme oxygenase	Kd	=	5700.0	nM	5.24	Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quench...	27353344
Glutamate [NMDA] receptor	IC50	=	6025.6	nM	5.22	Displacement of [3H]MK-801 from NMDA receptor complex (unknown origin) after 40 ...	23465801
Unchecked	EC50	=	11300.0	nM	4.95	Inhibition of Pseudomonas aeruginosa HemO mutant expressed in Escherichia coli B...	27353344

PubMed	DOI	Target Context	# Activities
27353344	10.1021/acs.jmedchem.6b00757	Pseudomonas aeruginosa	6
23465801	10.1016/j.bmc.2013.01.051	Glutamate [NMDA] receptor	1
27353344	10.1021/acs.jmedchem.6b00757	Heme oxygenase	1
27353344	10.1021/acs.jmedchem.6b00757	Unchecked	1

Data from ChEMBL 36 via Core Engine