TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 449.522 | Formula: C24H23N3O4S
H donors: 3 H acceptors: 2 LogP: 3.92 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1O)C1CC(=NN1C(=S)Nc1ccccc1OC)c1ccccc1O
InChi: 1S/C24H23N3O4S/c1-30-22-10-6-4-8-17(22)25-24(32)27-19(15-11-12-21(29)23(13-15)31-2)14-18(26-27)16-7-3-5-9-20(16)28/h3-13,19,28-29H,14H2,1-2H3,(H,25,32)
InChiKey: WKTYBKVZCRIWLI-UHFFFAOYSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Plasmodium falciparum	plasmepsin IX	0.0107	0.0743	0.2219
Loa Loa (eye worm)	hypothetical protein	0.0451	0.335	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0008	0	0.5
Brugia malayi	hypothetical protein	0.0107	0.0743	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0107	0.0743	0.0743
Leishmania major	4-coumarate:coa ligase-like protein	0.0008	0	0.5
Plasmodium vivax	plasmepsin IV, putative	0.0451	0.335	1
Loa Loa (eye worm)	aspartyl protease 6	0.0107	0.0743	0.2219
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0107	0.0743	0.2219
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0451	0.335	1
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0675	0.5051	1
Brugia malayi	aspartic protease BmAsp-1, identical	0.0107	0.0743	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0008	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0451	0.335	0.335
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0107	0.0743	0.0743
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0107	0.0743	0.0743
Plasmodium falciparum	plasmepsin V	0.0107	0.0743	0.2219
Entamoeba histolytica	acyl-coA synthetase, putative	0.0008	0	0.5
Plasmodium falciparum	plasmepsin VIII, putative	0.0107	0.0743	0.2219
Schistosoma mansoni	memapsin-2 (A01 family)	0.0107	0.0743	0.0743
Plasmodium falciparum	plasmepsin VI	0.0451	0.335	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0107	0.0743	0.0743
Plasmodium vivax	aspartyl protease, putative	0.0107	0.0743	0.2219
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0743	0.2219
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0451	0.335	1
Mycobacterium leprae	POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE)	0.0008	0	0.5
Onchocerca volvulus		0.0107	0.0743	1
Onchocerca volvulus		0.0107	0.0743	1
Plasmodium vivax	plasmepsin V, putative	0.0107	0.0743	0.2219
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0107	0.0743	0.0743
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0008	0	0.5
Brugia malayi	aspartic protease BmAsp-2, identical	0.0107	0.0743	1
Toxoplasma gondii	aspartyl protease ASP1	0.0451	0.335	1
Mycobacterium leprae	POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0008	0	0.5
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0451	0.335	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0008	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0107	0.0743	0.0743
Plasmodium vivax	aspartyl protease, putative	0.0107	0.0743	0.2219
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0675	0.5051	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0451	0.335	1
Plasmodium vivax	aspartyl proteinase, putative	0.0107	0.0743	0.2219
Mycobacterium leprae	Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase)	0.0008	0	0.5
Brugia malayi	Pepsin A precursor	0.0107	0.0743	1
Plasmodium falciparum	plasmepsin IV	0.0451	0.335	1
Brugia malayi	hypothetical protein	0.0107	0.0743	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0451	0.335	1
Plasmodium falciparum	plasmepsin VII	0.0107	0.0743	0.2219
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0107	0.0743	1
Plasmodium falciparum	plasmepsin III	0.0107	0.0743	0.2219
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Plasmodium falciparum	plasmepsin I	0.0451	0.335	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0743	0.2219
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0008	0	0.5
Plasmodium falciparum	plasmepsin X	0.0107	0.0743	0.2219
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Toxoplasma gondii	aspartyl protease	0.0107	0.0743	0.2219
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0107	0.0743	0.0743
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0107	0.0743	0.0743
Schistosoma mansoni	cathepsin D (A01 family)	0.1328	1	1
Plasmodium vivax	aspartyl proteinase, putative	0.0451	0.335	1
Leishmania major	acetyl-CoA synthetase, putative	0.0008	0	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0008	0	0.5
Toxoplasma gondii	aspartyl protease ASP3	0.0107	0.0743	0.2219
Leishmania major	4-coumarate:coa ligase-like protein	0.0008	0	0.5
Plasmodium vivax	aspartyl protease, putative	0.0107	0.0743	0.2219
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0107	0.0743	0.2219
Plasmodium falciparum	plasmepsin II	0.0451	0.335	1
Leishmania major	acetyl-CoA synthetase, putative	0.0008	0	0.5
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0008	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 170.46 uM	Inhibition of MAOA in rat liver homogenates preincubated for 60 mins	ChEMBL.	18980841
IC50 (binding)	= 201.3 uM	Inhibition of MAOB in rat liver homogenates preincubated for 60 mins	ChEMBL.	18980841

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: CHEMBL470493

Bibliographic References

No literature references available for this target.

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Detailed information for compound 972996