Compound Detail

CHEMBL404232

APLYSINOPSIN

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CN1C(=N)N(C)/C(=C/c2c[nH]c3ccccc23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404232
Name	APLYSINOPSIN
Phase	Preclinical
Structure Type	MOL
InChI Key	AZGOVLGMSGAOMP-FZYUQVBKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.3

MW (Da)

1.85

ALogP

HBA

HBD

63.2

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 7 meas. best 10.39

IC50 4 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serotonin 2 receptors; 5-HT2a & 5-HT2c CHEMBL2096662	Ki	10.39	10.39	0.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	7.46	6.64	35.0	3
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.22	6.22	598.0	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	5.52	5.52	3029.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.35	5.35	4449.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.06	5.06	8768.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.0	5.0	10017.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.0	4.92	10000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serotonin 2 receptors; 5-HT2a & 5-HT2c	Ki	=	0.041	nM	10.39	Selectivity ratio of Ki for human cloned 5HT2C receptor to Ki for human cloned 5...	20570529
Amine oxidase [flavin-containing] A	IC50	=	35.0	nM	7.46	Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated...	22781190
Amine oxidase [flavin-containing] A	IC50	=	35.0	nM	7.46	Inhibition of human MAOA	24084296
5-hydroxytryptamine receptor 2A	Ki	=	598.0	nM	6.22	Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed i...	20570529
5-hydroxytryptamine receptor 3A	Ki	=	3029.0	nM	5.52	Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE...	24084296
5-hydroxytryptamine receptor 2B	Ki	=	4449.0	nM	5.35	Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i...	24084296
5-hydroxytryptamine receptor 6	Ki	=	8768.0	nM	5.06	Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in...	24084296
Amine oxidase [flavin-containing] B	IC50	=	10017.0	nM	5.0	Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated...	22781190
Amine oxidase [flavin-containing] A	IC50	=	10017.0	nM	5.0	Inhibition of human MAOB	24084296
5-hydroxytryptamine receptor 2C	Ki	=	10000.0	nM	5.0	Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ...	24084296
5-hydroxytryptamine receptor 2C	Ki	=	14451.0	nM	4.84	Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HE...	20570529

PubMed	DOI	Target Context	# Activities
25740159	10.1016/j.bmcl.2015.02.013	No relevant target	8
20570529	10.1016/j.bmc.2010.05.017	5-hydroxytryptamine receptor 2C	2
20570529	10.1016/j.bmc.2010.05.017	5-hydroxytryptamine receptor 2A	2
24084296	10.1016/j.bmc.2013.09.011	Amine oxidase [flavin-containing] A	2
22781190	10.1016/j.bmcl.2012.06.058	Amine oxidase [flavin-containing] B	1
24084296	10.1016/j.bmc.2013.09.011	Unchecked	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 3A	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 2B	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 6	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 2C	1
24084296	10.1016/j.bmc.2013.09.011	5-hydroxytryptamine receptor 1A	1
22781190	10.1016/j.bmcl.2012.06.058	Amine oxidase [flavin-containing] A	1
18217716	10.1021/np070371u	Mus musculus	1
22781190	10.1016/j.bmcl.2012.06.058	Unchecked	1
20570529	10.1016/j.bmc.2010.05.017	5-hydroxytryptamine receptor 1A	1
20570529	10.1016/j.bmc.2010.05.017	Serotonin 2 receptors; 5-HT2a & 5-HT2c	1
7964781	10.1021/np50109a023	L1210	1
7964781	10.1021/np50109a023	KB	1
16252912	10.1021/np0501334	Staphylococcus epidermidis	1

Data from ChEMBL 36 via Core Engine