Compound Detail

CHEMBL2346945

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Cl.N=C(N)N/N=C/c1ccccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2346945
Phase	Preclinical
Structure Type	MOL
InChI Key	JVYSPIAJJZIYGP-NKPNRJPBSA-N
Parent Compound	CHEMBL2365743
Active Moiety	CHEMBL2365743

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

196.6

MW (Da)

1.16

ALogP

HBA

HBD

74.3

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 4.92

IC50 1 meas. best 5.15

Kd 1 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate [NMDA] receptor CHEMBL2094124	IC50	5.15	5.15	7079.5	1
Heme oxygenase CHEMBL1075209	Kd	4.96	4.96	11000.0	1
Unchecked CHEMBL612545	EC50	4.92	4.92	11900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate [NMDA] receptor	IC50	=	7079.46	nM	5.15	Displacement of [3H]MK-801 from NMDA receptor complex (unknown origin) after 40 ...	23465801
Heme oxygenase	Kd	=	11000.0	nM	4.96	Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quench...	27353344
Unchecked	EC50	=	11900.0	nM	4.92	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