TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.514 | Formula: C25H27N5O2
H donors: 1 H acceptors: 2 LogP: 3.86 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)c1nc(nc(c1)c1c[nH]c2c1cccc2)N1CCN(CC1)C)OC
InChi: 1S/C25H27N5O2/c1-29-10-12-30(13-11-29)25-27-22(19-14-17(31-2)8-9-24(19)32-3)15-23(28-25)20-16-26-21-7-5-4-6-18(20)21/h4-9,14-16,26H,10-13H2,1-3H3
InChiKey: CBPRIJFIAAMHPH-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
Loa Loa (eye worm)	beta-lactamase	0.0076	0.0152	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0035	0.0036
Mycobacterium ulcerans	beta-lactamase	0.0076	0.0152	1
Mycobacterium tuberculosis	Conserved protein	0.0076	0.0152	0.059
Brugia malayi	hypothetical protein	0.0255	0.1215	0.1248
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0127	0.0457	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0056	0.0035	0.2307
Brugia malayi	AMP-binding enzyme family protein	0.0075	0.0148	0.0152
Onchocerca volvulus		0.0076	0.0152	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.0152	1
Onchocerca volvulus		0.0076	0.0152	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0152	0.0156
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0127	0.0457	0.1776
Schistosoma mansoni	hypothetical protein	0.0129	0.0468	0.047
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0076	0.0152	0.0156
Schistosoma mansoni	hypothetical protein	0.0177	0.0749	0.0759
Echinococcus granulosus	Niemann Pick C1 protein	0.0446	0.2347	0.241
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0487	0.049
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0075	0.0148	0.0573
Echinococcus multilocularis	sterol regulatory element binding protein	0.0134	0.0496	0.0496
Brugia malayi	RNA binding protein	0.0132	0.0487	0.0501
Echinococcus multilocularis	protein dispatched 1	0.0153	0.0608	0.0608
Brugia malayi	latrophilin 2 splice variant baaae	0.0177	0.0749	0.0769
Schistosoma mansoni	ubiquitin ligase sina (ec 6.3.2.-) (seven in absentia homolog)(smsina)	0.1693	0.9736	1
Mycobacterium ulcerans	hypothetical protein	0.0075	0.0148	0.9635
Schistosoma mansoni	hypothetical protein	0.0129	0.0468	0.047
Schistosoma mansoni	hypothetical protein	0.0347	0.1756	0.1795
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0076	0.0152	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0011	0.0011
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.0017	0.0065
Echinococcus granulosus	survival motor neuron protein 1	0.0255	0.1215	0.1248
Echinococcus multilocularis	GPCR, family 2	0.0082	0.0187	0.0187
Echinococcus granulosus	e3 ubiquitin protein ligase siah1	0.1693	0.9736	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0076	0.0152	0.059
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0152	0.0156
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0075	0.0148	0.9635
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.0152	0.0145
Trypanosoma brucei	hypothetical protein, conserved	0.0076	0.0152	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0076	0.0152	0.0156
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0076	0.0152	0.0156
Schistosoma mansoni	hypothetical protein	0.0082	0.0187	0.0181
Schistosoma mansoni	hypothetical protein	0.0129	0.0468	0.047
Toxoplasma gondii	ABC1 family protein	0.0076	0.0152	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.0017	0.0065
Mycobacterium tuberculosis	Conserved protein	0.0076	0.0152	0.059
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0035	0.0036
Brugia malayi	beta-lactamase family protein	0.0076	0.0152	0.0156
Brugia malayi	Niemann-Pick C1 protein precursor	0.0312	0.1553	0.1595
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0487	0.049
Echinococcus multilocularis	tar DNA binding protein	0.0132	0.0487	0.0487
Echinococcus granulosus	geminin	0.0347	0.1756	0.1804
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0075	0.0148	0.9635
Mycobacterium tuberculosis	Probable hydrolase	0.0076	0.0152	0.059
Loa Loa (eye worm)	TAR-binding protein	0.0132	0.0487	0.0501
Schistosoma mansoni	microtubule-associated protein tau	0.071	0.3909	0.4009
Schistosoma mansoni	hypothetical protein	0.0082	0.0187	0.0181
Echinococcus granulosus	sterol regulatory element binding protein	0.0134	0.0496	0.051
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0187	0.0192
Mycobacterium tuberculosis	Probable lipase LipE	0.0076	0.0152	0.059
Mycobacterium tuberculosis	Probable esterase LipL	0.0076	0.0152	0.059
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0076	0.0152	0.059
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0487	0.049
Leishmania major	4-coumarate:coa ligase-like protein	0.0075	0.0148	0.9719
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0082	0.0187	0.0192
Echinococcus multilocularis	geminin	0.0347	0.1756	0.1756
Brugia malayi	TAR-binding protein	0.0132	0.0487	0.0501
Schistosoma mansoni	hypothetical protein	0.0347	0.1756	0.1795
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0675	0.0693
Onchocerca volvulus		0.0076	0.0152	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0115	0.0382	0.1481
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0082	0.0187	0.0192
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0082	0.0187	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0496	0.051
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0115	0.0382	0.1481
Echinococcus granulosus	GPCR family 2	0.0082	0.0187	0.0192
Mycobacterium tuberculosis	Probable lipase LipD	0.0076	0.0152	0.059
Mycobacterium tuberculosis	Conserved protein	0.0076	0.0152	0.059
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0132	0.0487	0.0501
Schistosoma mansoni	hypothetical protein	0.0082	0.0187	0.0181
Loa Loa (eye worm)	hypothetical protein	0.1693	0.9736	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0152	0.0156
Echinococcus multilocularis	expressed conserved protein	0.0293	0.144	0.144
Echinococcus granulosus	Protein patched homolog 1	0.0134	0.0496	0.051
Brugia malayi	AMP-binding enzyme family protein	0.0075	0.0148	0.0152
Mycobacterium tuberculosis	Probable reductase	0.0115	0.0382	0.1481
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.0152	0.0145
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.0017	0.0065
Mycobacterium ulcerans	acyl-CoA synthetase	0.0075	0.0148	0.9635
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0312	0.1553	1
Mycobacterium leprae	conserved hypothetical protein	0.0076	0.0152	0.0138
Trichomonas vaginalis	conserved hypothetical protein	0.0134	0.0496	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0075	0.0148	0.9635
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0152	0.0156
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0076	0.0152	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0035	0.0036
Brugia malayi	RNA recognition motif domain containing protein	0.0132	0.0487	0.0501
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0485	0.2576	1
Loa Loa (eye worm)	hypothetical protein	0.0312	0.1553	0.1595
Schistosoma mansoni	hypothetical protein	0.0082	0.0187	0.0181
Echinococcus granulosus	tar DNA binding protein	0.0132	0.0487	0.0501
Echinococcus multilocularis	protein patched	0.0134	0.0496	0.0496
Mycobacterium ulcerans	hypothetical protein	0.0076	0.0152	1
Onchocerca volvulus		0.0075	0.0148	0.9698
Echinococcus multilocularis	survival motor neuron protein 1	0.0255	0.1215	0.1215
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0082	0.0187	0.0192
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0258	0.1233	0.1267
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0115	0.0382	0.7552
Mycobacterium tuberculosis	Probable dehydrogenase	0.0115	0.0382	0.1481
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0075	0.0148	0.9635
Schistosoma mansoni	patched 1	0.0134	0.0496	0.0499
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0258	0.1233	0.1267
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0115	0.0382	0.1481
Echinococcus multilocularis	Niemann Pick C1 protein	0.0312	0.1553	0.1553
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0056	0.0035	0.0136
Mycobacterium tuberculosis	Probable oxidoreductase	0.0127	0.0457	0.1776
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0075	0.0148	0.0573
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0127	0.0457	0.1776
Mycobacterium ulcerans	lipase LipD	0.0076	0.0152	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0035	0.0036
Brugia malayi	Latrophilin receptor protein 2	0.0082	0.0187	0.0192
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0056	0.0035	0.5
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0317	0.1581	0.1615
Leishmania major	hypothetical protein, conserved	0.0076	0.0152	1
Echinococcus multilocularis	microtubule associated protein 2	0.071	0.3909	0.3909
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0035	0.0036
Brugia malayi	CHE-14 protein	0.0134	0.0496	0.051
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0082	0.0187	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0255	0.1215	0.1248
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0134	0.0496	0.051
Leishmania major	4-coumarate:coa ligase-like protein	0.0075	0.0148	0.9719
Mycobacterium ulcerans	esterase/lipase LipP	0.0076	0.0152	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0312	0.1553	0.1595
Mycobacterium ulcerans	acyl-CoA synthetase	0.0075	0.0148	0.9635
Schistosoma mansoni	hypothetical protein	0.0129	0.0468	0.047
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0148	0.0152
Mycobacterium leprae	Probable lipase LipE	0.0076	0.0152	0.0138
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0258	0.1233	0.1267
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0115	0.0382	0.1481
Echinococcus granulosus	expressed conserved protein	0.0293	0.144	0.1479
Brugia malayi	beta-lactamase family protein	0.0076	0.0152	0.0156
Brugia malayi	beta-lactamase	0.0076	0.0152	0.0156
Plasmodium vivax	hypothetical protein, conserved	0.0076	0.0152	1
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1233	0.1267
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0148	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0749	0.0769
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.0152	1
Plasmodium falciparum	acyl-CoA synthetase	0.0056	0.0035	1
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0487	0.049
Brugia malayi	AMP-binding enzyme family protein	0.0075	0.0148	0.0152
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0076	0.0152	0.059
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0148	0.0152
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0082	0.0187	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0152	0.0156
Echinococcus multilocularis	Niemann Pick C1 protein	0.0446	0.2347	0.2347
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0152	0.0156
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0075	0.0148	0.9635
Leishmania major	4-coumarate:coa ligase-like protein	0.0075	0.0148	0.9719
Loa Loa (eye worm)	RNA binding protein	0.0132	0.0487	0.0501
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0053	0.0017	0.0065
Brugia malayi	Ubiquitin ligase sia-1	0.1693	0.9736	1
Echinococcus multilocularis	e3 ubiquitin protein ligase siah1	0.1693	0.9736	0.9736
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0487	0.049
Echinococcus granulosus	microtubule associated protein 2	0.071	0.3909	0.4015

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 1 ug ml-1	In vitro minimum inhibitory concentration against Plasmodium falciparum NF-54 strain development during 40 hours incubation	ChEMBL.	15925306

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

No external resources registered for this compound

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 335758