TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 532.631 | Formula: C30H36N4O5
H donors: 2 H acceptors: 4 LogP: 3.9 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CO/C(=C/1\C(=NC(=C(C1c1ccc(cc1)[N+](=O)[O-])C(=O)NCCCN1CCC(CC1)c1ccccc1)C)C)/O
InChi: 1S/C30H36N4O5/c1-20-26(28(27(21(2)32-20)30(36)39-3)24-10-12-25(13-11-24)34(37)38)29(35)31-16-7-17-33-18-14-23(15-19-33)22-8-5-4-6-9-22/h4-6,8-13,23,28,36H,7,14-19H2,1-3H3,(H,31,35)/b30-27+
InChiKey: KADUIVAIJUZKJS-KDJFERLWSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adrenoceptor alpha 1D	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 2B	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1B	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1A	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 2A	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 2C	Starlite/ChEMBL	References
Rattus norvegicus	Voltage-gated L-type calcium channel	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	monoamine oxidase	0.0071	0.0681	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0071	0.0681	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0071	0.0681	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.015	0.0159
Echinococcus multilocularis	SWI:SNF complex subunit SMARCC2	0.003	0.0103	0.0031
Leishmania major	4-coumarate:coa ligase-like protein	0.0044	0.0306	0.4492
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0071	0.0681	1
Plasmodium falciparum	acyl-CoA synthetase	0.0033	0.015	0.1281
Brugia malayi	amine oxidase, flavin-containing family protein	0.01	0.1093	0.2081
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0097	0.1041	0.0976
Loa Loa (eye worm)	hypothetical protein	0.003	0.0103	0.0062
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0044	0.0306	0.3252
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0292	0.3767	0.7534
Plasmodium falciparum	protoporphyrinogen oxidase	0.0071	0.0681	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0044	0.0306	0.2932
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0071	0.0681	1
Brugia malayi	SWIRM domain containing protein	0.0379	0.4977	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0167	0.0174
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0097	0.1041	0.2157
Schistosoma mansoni	amine oxidase	0.0071	0.0681	0.1118
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0071	0.0681	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0071	0.0681	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0071	0.0681	1
Brugia malayi	AMP-binding enzyme family protein	0.0044	0.0306	0.0476
Toxoplasma gondii	SWIRM domain-containing protein	0.003	0.0103	0.05
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0044	0.0306	0.3252
Echinococcus granulosus	snurportin 1	0.0292	0.3767	0.8226
Schistosoma mansoni	SWI/SNF complex-related	0.003	0.0103	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0033	0.015	0.0159
Echinococcus multilocularis	snurportin 1	0.0292	0.3767	0.3722
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0071	0.0681	1
Mycobacterium ulcerans	oxidoreductase	0.0071	0.0681	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0071	0.0681	1
Schistosoma mansoni	transcription factor LCR-F1	0.0034	0.0167	0.0174
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0044	0.0306	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0034	0.0167	0.0095
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0097	0.1041	0.0976
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	0.0097	0.1041	0.178
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0681	0.1241
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0044	0.0306	0.2932
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0071	0.0681	0.0613
Brugia malayi	AMP-binding enzyme family protein	0.0044	0.0306	0.0476
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0097	0.1041	0.0976
Echinococcus multilocularis		0.0071	0.0681	0.0613
Loa Loa (eye worm)	hypothetical protein	0.01	0.1093	0.2081
Loa Loa (eye worm)	hypothetical protein	0.0379	0.4977	1
Schistosoma mansoni	voltage-gated cation channel	0.0097	0.1041	0.178
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0681	0.1241
Brugia malayi	RNA, U transporter 1	0.0078	0.0776	0.1436
Echinococcus multilocularis	voltage dependent calcium channel	0.0097	0.1041	0.0976
Mycobacterium ulcerans	dehydrogenase	0.0071	0.0681	1
Mycobacterium ulcerans	hypothetical protein	0.0044	0.0306	0.2932
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0044	0.0306	0.2932
Brugia malayi	hypothetical protein	0.0034	0.0167	0.0193
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0103	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.015	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0033	0.015	0.0159
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0349	0.4564	0.8255
Mycobacterium ulcerans	acyl-CoA synthetase	0.0044	0.0306	0.2932
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0071	0.0681	1
Brugia malayi	SWIRM domain containing protein	0.003	0.0103	0.0062
Echinococcus multilocularis	voltage dependent calcium channel	0.0097	0.1041	0.0976
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0071	0.0681	0.1355
Trypanosoma brucei	importin beta-1 subunit, putative	0.0027	0.0072	0.5
Schistosoma mansoni	amine oxidase	0.0071	0.0681	0.1118
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0349	0.4564	0.4525
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0044	0.0306	0.2932
Entamoeba histolytica	hypothetical protein	0.0034	0.0167	0.5456
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0097	0.1041	0.0976
Plasmodium vivax	hypothetical protein, conserved	0.0071	0.0681	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1041	0.1975
Toxoplasma gondii	histone lysine-specific demethylase	0.0071	0.0681	1
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0103	1
Entamoeba histolytica	hypothetical protein	0.003	0.0103	0.3357
Giardia lamblia	hypothetical protein	0.003	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.015	0.0159
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0349	0.4564	1
Loa Loa (eye worm)	calcium channel	0.0097	0.1041	0.1975
Schistosoma mansoni	hypothetical protein	0.0292	0.3767	0.679
Entamoeba histolytica	hypothetical protein	0.0034	0.0167	0.5456
Brugia malayi	AMP-binding enzyme family protein	0.0044	0.0306	0.0476
Entamoeba histolytica	SWIRM domain protein	0.003	0.0103	0.3357
Loa Loa (eye worm)	hypothetical protein	0.0349	0.4564	0.9159
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0097	0.1041	0.2157
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0306	0.0476
Mycobacterium ulcerans	acyl-CoA synthetase	0.0044	0.0306	0.2932
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0034	0.0167	0.0211
Mycobacterium tuberculosis	Possible oxidoreductase	0.0071	0.0681	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0033	0.015	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0349	0.4564	0.9159
Echinococcus granulosus	SWI:SNF complex subunit SMARCC2	0.003	0.0103	0.0068
Plasmodium vivax	hypothetical protein, conserved	0.0071	0.0681	1
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0097	0.1041	0.2157
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0071	0.0681	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0071	0.0681	0.1118
Leishmania major	UDP-galactopyranose mutase	0.0071	0.0681	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0033	0.015	0.1281
Entamoeba histolytica	SWIRM domain protein	0.003	0.0103	0.3357
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0306	0.0476
Entamoeba histolytica	hypothetical protein	0.0034	0.0167	0.5456
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0071	0.0681	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0306	0.0476
Entamoeba histolytica	acyl-coA synthetase, putative	0.0044	0.0306	1
Onchocerca volvulus		0.0379	0.4977	1
Schistosoma mansoni	high voltage-activated calcium channel Cav1	0.0097	0.1041	0.178
Brugia malayi	hypothetical protein	0.0071	0.0681	0.1241
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0044	0.0306	0.2932
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0071	0.0681	1
Entamoeba histolytica	hypothetical protein	0.0034	0.0167	0.5456
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0044	0.0306	1
Schistosoma mansoni	amine GPCR	0.0417	0.5514	1
Brugia malayi	Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog	0.0097	0.1041	0.1975
Trypanosoma brucei	importin beta-1 subunit, putative	0.0027	0.0072	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0044	0.0306	0.4492
Leishmania major	4-coumarate:coa ligase-like protein	0.0044	0.0306	0.4492
Echinococcus granulosus	voltage dependent calcium channel	0.0097	0.1041	0.2157

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -9.64	Binding affinity determined by displacement of [3H]-prazosin from alpha-1A adrenergic receptor	ChEMBL.	9651170
Ki (binding)	= -7.87	Binding affinity determined by displacement of [3H]-prazosin from alpha-1B adrenergic receptor	ChEMBL.	9651170
Ki (binding)	= -7.18	Binding affinity determined by displacement of [3H]-prazosin from alpha-1D adrenergic receptor	ChEMBL.	9651170
Ki (binding)	= -7.09	Binding affinity assayed by displacement of [3H]-rauwolscine from human alpha-2C adrenergic receptor	ChEMBL.	9651170
Ki (binding)	= -6.66	Binding affinity determined by displacement of [3H]-rauwolscine from alpha-2B adrenergic receptor	ChEMBL.	9651170
Ki (binding)	= -6.56	Binding affinity determined by displacement of [3H]-rauwolscine from alpha-2A adrenergic receptor	ChEMBL.	9651170
Ki (binding)	< -6	Binding affinity at the L-type [Ca2+] channel from rat brain homogenate by [3H]-nitrendipine displacement.	ChEMBL.	9651170
Log Ki (binding)	< 6	Binding affinity at the L-type [Ca2+] channel from rat brain homogenate by [3H]-nitrendipine displacement.	ChEMBL.	9651170
Log Ki (binding)	= 6.56	Binding affinity determined by displacement of [3H]-rauwolscine from alpha-2A adrenergic receptor	ChEMBL.	9651170
Log Ki (binding)	= 6.66	Binding affinity determined by displacement of [3H]-rauwolscine from alpha-2B adrenergic receptor	ChEMBL.	9651170
Log Ki (binding)	= 7.09	Binding affinity assayed by displacement of [3H]-rauwolscine from human alpha-2C adrenergic receptor	ChEMBL.	9651170
Log Ki (binding)	= 7.18	Binding affinity determined by displacement of [3H]-prazosin from alpha-1D adrenergic receptor	ChEMBL.	9651170
Log Ki (binding)	= 7.87	Binding affinity determined by displacement of [3H]-prazosin from alpha-1B adrenergic receptor	ChEMBL.	9651170
Log Ki (binding)	= 9.64	Binding affinity determined by displacement of [3H]-prazosin from alpha-1A adrenergic receptor	ChEMBL.	9651170

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL91022

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 148476