TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 588.925 | Formula: C30H27BrClN5O
H donors: 1 H acceptors: 1 LogP: 6.46 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: COC1CCC(CC1)/N=c/1\cc2c(cc1Nc1cncc(c1)Br)nc1c(n2c2ccc(cc2)Cl)cccc1
InChi: 1S/C30H27BrClN5O/c1-38-24-12-8-21(9-13-24)34-27-16-30-28(15-26(27)35-22-14-19(31)17-33-18-22)36-25-4-2-3-5-29(25)37(30)23-10-6-20(32)7-11-23/h2-7,10-11,14-18,21,24,35H,8-9,12-13H2,1H3/b34-27+
InChiKey: ZBXFCYPBJBNOFH-DNGXXSEMSA-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
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.1204	0.213
Schistosoma mansoni	hypothetical protein	0.0041	0.1135	0.1265
Echinococcus multilocularis	Endonuclease G	0.006	0.1988	0.3517
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0644	0.0718
Echinococcus granulosus	L aminoadipate semialdehyde	0.0083	0.3052	0.5399
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0366	0.1797
Trypanosoma cruzi	endonuclease G, putative	0.006	0.1988	0.5
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0099	0.3778	0.4211
Echinococcus multilocularis	Niemann Pick C1 protein	0.0141	0.5654	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0095	0.0106
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.3744	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0099	0.3778	0.4211
Trypanosoma brucei	hypothetical protein, conserved	0.0023	0.0352	0.1769
Echinococcus granulosus	Endonuclease G	0.006	0.1988	0.3517
Loa Loa (eye worm)	hypothetical protein	0.003	0.0644	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3778	0.4211
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0366	1
Leishmania major	phosphopantetheinyl transferase-like protein	0.0023	0.0352	0.1725
Loa Loa (eye worm)	hypothetical protein	0.0084	0.3073	0.3425
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.2039	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0366	0.1797
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0366	0.0978
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0095	0.2715
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3744	0.4173
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0023	0.0352	0.1725
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.1204	0.213
Onchocerca volvulus		0.0024	0.0366	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1634	0.1821
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0023	0.0352	1
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.006	0.1988	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0366	0.0978
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3778	0.4211
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0644	0.1139
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Echinococcus multilocularis	protein patched	0.0042	0.1204	0.213
Loa Loa (eye worm)	hypothetical protein	0.0083	0.3052	0.3402
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0366	0.1583
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.2039	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0208	0.8701	0.9697
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.1204	0.1342
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0366	0.1797
Onchocerca volvulus		0.0099	0.3778	0.3778
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0644	0.0718
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.1204	0.213
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0083	0.3052	0.3402
Brugia malayi	endonuclease G, mitochondrial precursor	0.006	0.1988	0.2216
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.2039	1
Schistosoma mansoni	endonuclease related	0.006	0.1988	0.2216
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0366	0.1797
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0095	0.0106
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.006	0.1988	0.9698
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0366	0.1797
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0099	0.3778	0.4211
Echinococcus multilocularis	ectonucleotide	0.0084	0.3073	0.5435
Entamoeba histolytica	hypothetical protein	0.0023	0.0352	0.0939
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2039	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.01	0.3813	0.425
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0366	0.1797
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0214	0.8973	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0141	0.5654	1
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0023	0.0352	0.5
Plasmodium vivax	SET domain protein, putative	0.003	0.0644	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.2039	0.2273
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0023	0.0352	0.1725
Brugia malayi	Pre-SET motif family protein	0.0208	0.8701	0.9697
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0366	0.0408
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0095	0.0106
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.006	0.1988	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.3744	0.6623
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0099	0.3778	0.4211
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0366	0.1797
Echinococcus granulosus	ectonucleotide	0.0084	0.3073	0.5435
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.2039	0.2273
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0366	0.1797
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0023	0.0352	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2039	1
Onchocerca volvulus		0.003	0.0644	0.0644
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.3744	0.4173
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0366	0.1797
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.006	0.1988	0.975
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Trypanosoma brucei	endonuclease G, putative	0.006	0.1988	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0644	0.1139
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0366	0.0408
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.3744	0.6623
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.2039	0.3607
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0084	0.3073	0.5435
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0084	0.3073	0.5435
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2039	1
Brugia malayi	Pre-SET motif family protein	0.003	0.0644	0.0718
Leishmania major	endonuclease G, putative	0.006	0.1988	0.975
Echinococcus multilocularis	protein dispatched 1	0.0048	0.1474	0.2607
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0366	0.1797
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0023	0.0352	0.4671
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0644	0.0718
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0083	0.3052	0.5399
Trypanosoma brucei	endonuclease G, putative	0.006	0.1988	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0644	0.0718
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0594	0.1051
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1204	0.1342
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0366	0.1583
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0366	0.0408
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0366	0.1797
Trypanosoma cruzi	endonuclease G, putative	0.006	0.1988	0.5
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Echinococcus multilocularis	expressed conserved protein	0.0093	0.3474	0.6145
Schistosoma mansoni	patched 1	0.0042	0.1204	0.1342
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0366	0.0978
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.2039	0.3607
Schistosoma mansoni	hypothetical protein	0.0041	0.1135	0.1265
Giardia lamblia	Phosphatidylinositol-glycan biosynthesis, class O protein	0.0016	0	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0095	0.022
Schistosoma mansoni	hypothetical protein	0.0041	0.1135	0.1265
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0366	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0099	0.3778	0.4211
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0644	0.1139
Onchocerca volvulus		0.0083	0.3052	0.3052
Trypanosoma brucei	endonuclease G, putative	0.006	0.1988	1
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0023	0.0352	0.1509
Echinococcus granulosus	expressed conserved protein	0.0093	0.3474	0.6145
Mycobacterium leprae	conserved hypothetical protein	0.0023	0.0352	0.96
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0083	0.3052	0.3402
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0095	0.0106
Onchocerca volvulus		0.0099	0.3778	0.3778
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0644	0.1732
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0366	0.0408
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0366	0.0408
Loa Loa (eye worm)	hypothetical protein	0.0099	0.3778	0.4211
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0023	0.0352	0.5
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0214	0.8973	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0095	0.0468
Onchocerca volvulus		0.0214	0.8973	0.8973
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0095	0.0106
Trichomonas vaginalis	set domain proteins, putative	0.0237	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.1135	0.1265
Brugia malayi	CHE-14 protein	0.0042	0.1204	0.1342
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Schistosoma mansoni	hypothetical protein	0.0214	0.8973	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0099	0.3778	0.6682
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0366	0.0408

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.052 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 7 days by microplate Alamar blue assay	ChEMBL.	22931472

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: CHEMBL2177957

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1718689