Compound Detail

CHEMBL3590540

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O=c1cccc2n1C[C@@H]1CCCN3CCC[C@H]2[C@H]13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3590540
Phase	Preclinical
Structure Type	MOL
InChI Key	MMCQRJPAMIHLQX-ZOWXZIJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

244.3

MW (Da)

1.82

ALogP

HBA

HBD

25.2

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 1 meas. best 4.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Influenza A virus CHEMBL613740	IC50	4.2	4.2	63070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	IC50	=	63070.0	nM	4.2	Antiviral activity against influenza A virus (A/Hanfang/359/95(H3N2)) infected i...	26132528

PubMed	DOI	Target Context	# Activities
26189894	10.1016/j.bmcl.2015.06.097	Mus musculus	6
30298740	10.1021/acs.jnatprod.8b00576	Hepatitis B virus	2
26132528	10.1021/acs.jnatprod.5b00325	Influenza A virus	1
26132528	10.1021/acs.jnatprod.5b00325	Unchecked	1
26132528	10.1021/acs.jnatprod.5b00325	Coxsackievirus B3	1
26132528	10.1021/acs.jnatprod.5b00325	MDCK	1
26189894	10.1016/j.bmcl.2015.06.097	Enterovirus A71	1
26865176	10.1016/j.bmcl.2015.09.010	NON-PROTEIN TARGET	1
26865176	10.1016/j.bmcl.2015.09.010	MDA-MB-231	1
26865176	10.1016/j.bmcl.2015.09.010	MCF7	1
26865176	10.1016/j.bmcl.2015.09.010	KB	1
26865176	10.1016/j.bmcl.2015.09.010	A549	1
30298740	10.1021/acs.jnatprod.8b00576	HepG2 2.2.15	1

Data from ChEMBL 36 via Core Engine