TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.643 | Formula: C31H36N4O2
H donors: 3 H acceptors: 3 LogP: 7.69 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cccc(c1NC(=O)NNC(=O)c1nc2ccccc2c(c1)C12CC3CC(C2)CC(C1)C3)CC
InChi: 1S/C31H36N4O2/c1-3-22-8-7-9-23(4-2)28(22)33-30(37)35-34-29(36)27-15-25(24-10-5-6-11-26(24)32-27)31-16-19-12-20(17-31)14-21(13-19)18-31/h5-11,15,19-21H,3-4,12-14,16-18H2,1-2H3,(H,34,36)(H2,33,35,37)
InChiKey: PRPVMDQNLOOSBH-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	ataxin-2 like protein, putative	0.0052	0.0107	0.5
Brugia malayi	Carboxylesterase family protein	0.0103	0.0439	0.1173
Brugia malayi	hypothetical protein	0.0103	0.0439	0.1173
Echinococcus granulosus	lysosomal alpha glucosidase	0.0161	0.0815	0.0815
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0096	0.0389	0.0389
Echinococcus multilocularis	acetylcholinesterase	0.0612	0.3743	0.3743
Echinococcus granulosus	microtubule associated protein 2	0.0684	0.4205	0.4205
Echinococcus granulosus	geminin	0.0335	0.1945	0.1945
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0103	0.0439	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0066	0.0066
Brugia malayi	Glutamate receptor 1 precursor	0.008	0.029	0.0775
Echinococcus multilocularis	para nitrobenzyl esterase	0.0103	0.0439	0.0439
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0096	0.0389	0.0389
Echinococcus multilocularis	nmda type glutamate receptor	0.0188	0.0988	0.0988
Loa Loa (eye worm)	acetylcholinesterase 1	0.0612	0.3743	0.3743
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.008	0.0289	0.0289
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0439	0.0439
Schistosoma mansoni	hypothetical protein	0.0335	0.1945	0.1945
Echinococcus multilocularis	acetylcholinesterase	0.0612	0.3743	0.3743
Loa Loa (eye worm)	latrophilin receptor protein 2	0.008	0.0289	0.0289
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.0815	0.0815
Schistosoma mansoni	glutamate receptor AMPA	0.008	0.029	0.029
Loa Loa (eye worm)	hypothetical protein	0.0612	0.3743	0.3743
Schistosoma mansoni	glutamate receptor kainate	0.008	0.029	0.029
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0103	0.0439	0.0439
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0096	0.0389	0.0389
Loa Loa (eye worm)	carboxylesterase	0.0103	0.0439	0.0439
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0096	0.0389	0.0389
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0066	0.0066
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0066	0.0176
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0103	0.0439	0.5
Loa Loa (eye worm)	glutamate receptor 2	0.008	0.029	0.029
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0101	0.0426	0.0426
Mycobacterium ulcerans	carboxylesterase, LipT	0.0103	0.0439	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.1576	1	1
Brugia malayi	Melibiase family protein	0.0068	0.0207	0.0552
Echinococcus multilocularis	neuroligin	0.0103	0.0439	0.0439
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0066	0.0066
Echinococcus multilocularis	geminin	0.0335	0.1945	0.1945
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0	0.5
Echinococcus granulosus	glutamate receptor NMDA	0.0158	0.0794	0.0794
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.008	0.0289	0.0289
Schistosoma mansoni	microtubule-associated protein tau	0.0684	0.4205	0.4205
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0894	0.0894
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.1576	1	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0101	0.0426	0.0426
Loa Loa (eye worm)	carboxylesterase	0.0103	0.0439	0.0439
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0101	0.0426	0.0426
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0103	0.0439	0.0439
Schistosoma mansoni	ATP-binding cassette transporter	0.008	0.029	0.029
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0096	0.0389	0.0389
Echinococcus multilocularis	glutamate receptor 2	0.008	0.029	0.029
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0066	0.0066
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.008	0.0289	0.0289
Onchocerca volvulus		0.0103	0.0439	0.1213
Schistosoma mansoni	glutamate receptor AMPA	0.008	0.029	0.029
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0066	0.0066
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.0207	0.0207
Brugia malayi	Glutamate receptor 2 precursor	0.008	0.029	0.0775
Schistosoma mansoni	hypothetical protein	0.008	0.0289	0.0289
Schistosoma mansoni	glutamate receptor kainate	0.008	0.029	0.029
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0669	0.0669
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0096	0.0389	0.0389
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.008	0.0289	0.0289
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0068	0.0207	0.4707
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0439	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0916	0.0916
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0103	0.0439	0.0439
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0669	0.0669
Loa Loa (eye worm)	carboxylesterase	0.0612	0.3743	0.3743
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0103	0.0439	0.0439
Schistosoma mansoni	BC026374 protein (S09 family)	0.0103	0.0439	0.0439
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0161	0.0815	0.0815
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0439	0.0439
Echinococcus granulosus	acetylcholinesterase	0.0612	0.3743	0.3743
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0207	0.0207
Schistosoma mansoni	glutamate receptor NMDA	0.0254	0.1416	0.1416
Schistosoma mansoni	hypothetical protein	0.0335	0.1945	0.1945
Brugia malayi	latrophilin 2 splice variant baaae	0.0173	0.0894	0.2388
Brugia malayi	Latrophilin receptor protein 2	0.008	0.0289	0.0772
Echinococcus multilocularis	glutamate receptor 2	0.0096	0.0389	0.0389
Brugia malayi	N-terminal motif family protein	0.0177	0.0916	0.2446
Trypanosoma brucei	PAB1-binding protein , putative	0.0052	0.0107	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.1576	1	1
Schistosoma mansoni	glutamate receptor NMDA	0.0191	0.1009	0.1009
Onchocerca volvulus		0.0103	0.0439	0.1213
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1415	0.1415
Schistosoma mansoni	glutamate receptor kainate	0.008	0.029	0.029
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0103	0.0439	0.0439
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0068	0.0207	0.0207
Echinococcus multilocularis	nmda type glutamate receptor	0.0173	0.0893	0.0893
Plasmodium falciparum	ataxin-2 like protein, putative	0.0052	0.0107	0.5
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0101	0.0426	0.0426
Echinococcus granulosus	neuroligin	0.0103	0.0439	0.0439
Onchocerca volvulus		0.0103	0.0439	0.1213
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0103	0.0439	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0254	0.1415	0.1415
Echinococcus granulosus	carboxylesterase 5A	0.0612	0.3743	0.3743
Echinococcus granulosus	para nitrobenzyl esterase	0.0103	0.0439	0.0439
Loa Loa (eye worm)	glutamate receptor 1	0.008	0.029	0.029
Schistosoma mansoni	hypothetical protein	0.008	0.0289	0.0289
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0103	0.0439	0.0439
Trypanosoma cruzi	PAB1-binding protein , putative	0.0052	0.0107	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0107	0.0107
Trypanosoma cruzi	PAB1-binding protein , putative	0.0052	0.0107	1
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0191	0.1009	0.1009
Brugia malayi	Carboxylesterase family protein	0.0612	0.3743	1
Echinococcus multilocularis	carboxylesterase 5A	0.0612	0.3743	0.3743
Onchocerca volvulus		0.0152	0.0753	0.6993
Plasmodium vivax	ataxin-2 like protein, putative	0.0052	0.0107	0.5
Loa Loa (eye worm)	hypothetical protein	0.1576	1	1
Schistosoma mansoni	hypothetical protein	0.0173	0.0894	0.0894
Leishmania major	hypothetical protein, conserved	0.0052	0.0107	1
Echinococcus granulosus	GPCR family 2	0.008	0.0289	0.0289
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.0815	0.0815
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0096	0.0389	0.0389
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0066	0.0066
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0101	0.0426	0.0426
Schistosoma mansoni	hypothetical protein	0.008	0.0289	0.0289
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.008	0.0289	0.0772
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0066	0.0066
Echinococcus multilocularis	microtubule associated protein 2	0.0684	0.4205	0.4205
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0753	0.0753
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0191	0.1009	0.1009
Onchocerca volvulus		0.0103	0.0439	0.1213
Echinococcus granulosus	glutamate receptor 2	0.0096	0.0389	0.0389
Trichomonas vaginalis	spcc417.12 protein, putative	0.0103	0.0439	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0254	0.1415	0.3781
Echinococcus granulosus	BC026374 protein S09 family	0.0103	0.0439	0.0439
Brugia malayi	hypothetical protein	0.0052	0.0107	0.0287
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0101	0.0426	0.0426
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0103	0.0439	0.1173
Echinococcus granulosus	acetylcholinesterase	0.0612	0.3743	0.3743
Schistosoma mansoni	acetylcholinesterase	0.0103	0.0439	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0439	0.0439
Loa Loa (eye worm)	hypothetical protein	0.008	0.0289	0.0289
Echinococcus granulosus	nmda type glutamate receptor	0.0173	0.0893	0.0893
Brugia malayi	hypothetical protein	0.0152	0.0753	0.2011
Loa Loa (eye worm)	hypothetical protein	0.0612	0.3743	0.3743
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0103	0.0439	0.0439
Brugia malayi	Carboxylesterase family protein	0.0103	0.0439	0.1173
Brugia malayi	Carboxylesterase family protein	0.0103	0.0439	0.1173
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0439	0.0439
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0101	0.0426	0.0426
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0612	0.3743	0.3743
Toxoplasma gondii	melibiase subfamily protein	0.0101	0.0426	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0096	0.0389	0.0389
Echinococcus multilocularis	glutamate receptor NMDA	0.0158	0.0794	0.0794
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0254	0.1415	0.3781
Onchocerca volvulus		0.0103	0.0439	0.1213
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0103	0.0439	1
Schistosoma mansoni	hypothetical protein	0.008	0.0289	0.0289
Echinococcus granulosus	nmda type glutamate receptor	0.0188	0.0988	0.0988
Schistosoma mansoni	gliotactin	0.0103	0.0439	0.0439
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0177	0.0916	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0052	0.0107	0.2516
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0161	0.0815	0.2178
Echinococcus granulosus	glutamate receptor 2	0.0066	0.0196	0.0196
Brugia malayi	Carboxylesterase family protein	0.0612	0.3743	1
Echinococcus multilocularis	GPCR, family 2	0.008	0.0289	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0439	0.0439
Echinococcus multilocularis	hormone sensitive lipase	0.1576	1	1
Echinococcus multilocularis	glutamate receptor 2	0.0066	0.0196	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0439	0.0439

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.47	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay	ChEMBL.	25089809
Inhibition (functional)	= 27 %	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain at 6.25 ug/ml by microplate alamar blue assay	ChEMBL.	25089809
MIC=>90 (functional)	= 6.25 ug ml-1	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay	ChEMBL.	25089809

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: CHEMBL3329643

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 927459