Compound Detail

CHEMBL473914

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C1CNC2(C1)C1CC3CC(C1)CC2C3.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL473914
Phase	Preclinical
Structure Type	MOL
InChI Key	JZLIAHKBHSSGPI-UHFFFAOYSA-N
Parent Compound	CHEMBL295380
Active Moiety	CHEMBL295380

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

191.3

MW (Da)

2.56

ALogP

HBA

HBD

12.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.75

IC50 2 meas. best 4.3

Kd 1 meas. best 5.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	5.94	5.94	1160.0	1
H2N2 subtype CHEMBL612765	EC50	5.75	5.75	1800.0	1
Influenza A virus CHEMBL613740	EC50	5.75	5.75	1800.0	1
Glutamate NMDA receptor CHEMBL1907608	IC50	4.3	4.3	50600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	1160.0	nM	5.94	Binding affinity to influenza A virus A/chicken/Germany/27 H7N7 weybridge strain...	18947998
H2N2 subtype	EC50	=	1800.0	nM	5.75	Antiviral activity against influenza A virus A/Japan/305/57 H2N2 in MDCK cells a...	18947998
Influenza A virus	EC50	=	1800.0	nM	5.75	Antiviral activity against influenza A virus H3N2 X31(A/Hong kong/1/68 x A/Puert...	18947998
Glutamate NMDA receptor	IC50	=	50600.0	nM	4.3	Inhibition of NMDA receptor in rat cerebellar granule neurons assessed as NMDA-i...	18947998

PubMed	DOI	Target Context	# Activities
18947998	10.1016/j.bmcl.2008.10.003	Glutamate NMDA receptor	2
18947998	10.1016/j.bmcl.2008.10.003	Unchecked	1
18947998	10.1016/j.bmcl.2008.10.003	H2N2 subtype	1
18947998	10.1016/j.bmcl.2008.10.003	Influenza A virus	1
18947998	10.1016/j.bmcl.2008.10.003	Influenza B virus	1
18947998	10.1016/j.bmcl.2008.10.003	MDCK	1

Data from ChEMBL 36 via Core Engine