Compound Detail

CHEMBL2346938

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Cl.N=C(N)N/N=C/c1cccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2346938
Phase	Preclinical
Structure Type	MOL
InChI Key	PSHSAVHKEOGWPS-TWNLEINFSA-N
Parent Compound	CHEMBL33663
Active Moiety	CHEMBL33663

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

212.3

MW (Da)

1.66

ALogP

HBA

HBD

74.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 4.28

IC50 1 meas. best 4.57

Kd 1 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heme oxygenase CHEMBL1075209	Kd	4.92	4.92	12000.0	1
Glutamate [NMDA] receptor CHEMBL2094124	IC50	4.57	4.57	26915.3	1
Unchecked CHEMBL612545	EC50	4.28	4.28	52400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heme oxygenase	Kd	=	12000.0	nM	4.92	Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quench...	27353344
Glutamate [NMDA] receptor	IC50	=	26915.35	nM	4.57	Displacement of [3H]MK-801 from NMDA receptor complex (unknown origin) after 40 ...	23465801
Unchecked	EC50	=	52400.0	nM	4.28	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