TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.529 | Formula: C25H28N6O
H donors: 3 H acceptors: 3 LogP: 5.2 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)Nc1nc(cc(n1)NC1CCNCC1)Oc1c(C)cc(cc1C)C
InChi: 1S/C25H28N6O/c1-16-12-17(2)24(18(3)13-16)32-23-14-22(28-21-8-10-27-11-9-21)30-25(31-23)29-20-6-4-19(15-26)5-7-20/h4-7,12-14,21,27H,8-11H2,1-3H3,(H2,28,29,30,31)
InChiKey: OJHYPKCFLCRSMH-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
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0032	0.0032
Schistosoma mansoni	dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase	0.0047	0.0061	0.0061
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0023	0.0023
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0512	0.3623	0.5941
Onchocerca volvulus	Troponin I homolog	0.0125	0.066	0.1819
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0068	0.0223	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0061	0.0063
Schistosoma mansoni	troponin I	0.0125	0.066	0.066
Mycobacterium ulcerans	branched-chain alpha-keto acid dehydrogenase subunit E2	0.0047	0.0061	0.008
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.0512	0.3623	1
Brugia malayi	Carboxyl transferase domain containing protein	0.1297	0.9639	1
Trypanosoma brucei	glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative	0.0116	0.0587	0.0557
Schistosoma mansoni	troponin I	0.0125	0.066	0.066
Loa Loa (eye worm)	hypothetical protein	0.0354	0.2416	0.2506
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.0512	0.3623	0.3623
Brugia malayi	Troponin I	0.0125	0.066	0.0684
Trypanosoma cruzi	acetyl-CoA carboxylase	0.0832	0.6077	1
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.1344	1	1
Plasmodium vivax	carbamoyl phosphate synthetase, putative	0.0116	0.0587	0.0742
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0273	0.0399
Trypanosoma cruzi	dihydrolipoamide branched chain transacylase, putative	0.0047	0.0061	0.0048
Brugia malayi	hypothetical protein	0.0074	0.0269	0.0279
Trypanosoma cruzi	glutamine-dependent carbamoyl-phosphate synthetase, putative	0.0116	0.0587	0.0918
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0273	0.0399
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.0512	0.3623	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide acyltransferase E2 component	0.0047	0.0061	0.008
Mycobacterium ulcerans	carbamoyl phosphate synthase large subunit	0.0116	0.0587	0.1545
Echinococcus multilocularis	propionyl coenzyme A carboxylase beta chain	0.0182	0.1096	0.1096
Mycobacterium ulcerans	hypothetical protein	0.0047	0.0061	0.008
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Loa Loa (eye worm)	inositol-1	0.0043	0.0032	0.0033
Toxoplasma gondii	dihydrolipoamide acyltransferase, putative	0.0047	0.0061	0.0029
Trypanosoma cruzi	glutamine dependent carbamoyl-phosphate synthase, putative	0.0116	0.0587	0.0918
Schistosoma mansoni	troponin I	0.0125	0.066	0.066
Echinococcus granulosus	troponin i	0.0125	0.066	0.066
Toxoplasma gondii	acyl-CoA carboxyltransferase beta chain, putative	0.0182	0.1096	0.1067
Wolbachia endosymbiont of Brugia malayi	Acetyl-CoA carboxylase, carboxyltransferase component	0.0182	0.1096	0.2962
Echinococcus multilocularis	Biotin lipoyl attachment	0.0047	0.0061	0.0061
Brugia malayi	Troponin T	0.0074	0.0269	0.0279
Brugia malayi	Troponin family protein	0.0125	0.066	0.0684
Leishmania major	cathepsin L-like protease	0.0075	0.0273	0.0242
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 5 AccD5	0.0182	0.1096	0.2962
Schistosoma mansoni	troponin I	0.0125	0.066	0.066
Echinococcus multilocularis	microtubule associated protein 2	0.0809	0.5901	0.5901
Echinococcus granulosus	oncosphere protein Tso22e	0.0155	0.089	0.089
Schistosoma mansoni	troponin t invertebrate	0.0155	0.089	0.089
Giardia lamblia	Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative	0.0229	0.1456	0.5
Wolbachia endosymbiont of Brugia malayi	branched-chain alpha-keto acid dehydrogenase subunit E2	0.0047	0.0061	0.008
Leishmania major	2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative	0.0047	0.0061	0.0029
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0032	1
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.0512	0.3623	1
Leishmania major	cathepsin L-like protease	0.0075	0.0273	0.0242
Chlamydia trachomatis	biotin carboxylase	0.0465	0.3262	1
Trypanosoma brucei	pyruvate dehydrogenase complex E3 binding protein, putative	0.0047	0.0061	0.0029
Trypanosoma cruzi	2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative	0.0047	0.0061	0.0048
Schistosoma mansoni	hypothetical protein	0.0199	0.1223	0.1223
Toxoplasma gondii	2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein	0.0047	0.0061	0.0029
Echinococcus multilocularis	oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22	0.0155	0.089	0.089
Brugia malayi	Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta	0.0047	0.0061	0.0063
Trypanosoma cruzi	dihydrolipoamide acetyltransferase precursor, putative	0.0047	0.0061	0.0048
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0972	0.7154	1
Schistosoma mansoni	dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase	0.0047	0.0061	0.0061
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.0512	0.3623	0.3623
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Echinococcus multilocularis	dihydrolipoyllysine residue acetyltransferase	0.0047	0.0061	0.0061
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.0512	0.3623	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Brugia malayi	Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor	0.0047	0.0061	0.0063
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0182	0.1096	0.176
Mycobacterium ulcerans	dihydrolipoamide acetyltransferase	0.0047	0.0061	0.008
Trichomonas vaginalis	inositol monophosphatase, putative	0.0043	0.0032	1
Toxoplasma gondii	carbamoylphosphate synthetase	0.0116	0.0587	0.0557
Chlamydia trachomatis	acetyl-coenzyme A carboxylase carboxyl transferase subunit beta	0.0182	0.1096	0.3233
Brugia malayi	Troponin T	0.0074	0.0269	0.0279
Trypanosoma brucei	unspecified product	0.0336	0.2279	0.2255
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0116	0.0587	0.0587
Schistosoma mansoni	dihydrolipoamide S-acetyltransferase	0.0047	0.0061	0.0061
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0512	0.3623	0.5941
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0032	0.0032
Loa Loa (eye worm)	troponin	0.0074	0.0269	0.0279
Schistosoma mansoni	hypothetical protein	0.0125	0.066	0.066
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Mycobacterium ulcerans	acetyl/propionyl CoA carboxylase subunit beta	0.0182	0.1096	0.2962
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0972	0.7154	1
Trypanosoma cruzi	dihydrolipoamide acetyltransferase, putative	0.0047	0.0061	0.0048
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0032	1
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0512	0.3623	0.3603
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0023	0.0023
Mycobacterium leprae	ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6	0.0182	0.1096	0.2905
Echinococcus multilocularis	geminin	0.0199	0.1223	0.1223
Plasmodium falciparum	carbamoyl phosphate synthetase	0.0116	0.0587	0.0742
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0182	0.1096	0.176
Mycobacterium tuberculosis	Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6	0.0182	0.1096	0.2905
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E2	0.0047	0.0061	0.0029
Treponema pallidum	pyruvate carboxylase subunit B	0.0047	0.0061	0.5
Echinococcus granulosus	propionyl coenzyme A carboxylase beta chain	0.0182	0.1096	0.1096
Leishmania major	acetyl-CoA carboxylase, putative	0.1344	1	1
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.0512	0.3623	1
Brugia malayi	dihydrolipoamide S-acetyltransferase precursor, putative	0.0047	0.0061	0.0063
Toxoplasma gondii	biotin-requiring enzyme domain-containing protein	0.0047	0.0061	0.0029
Leishmania major	dihydrolipoamide branched chain transacylase, putative	0.0047	0.0061	0.0029
Echinococcus granulosus	geminin	0.0199	0.1223	0.1223
Trypanosoma brucei	2-oxoglutarate dehydrogenase E2 component, putative	0.0047	0.0061	0.0029
Leishmania major	carbamoyl-phosphate synthase, putative	0.0116	0.0587	0.0557
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4_2	0.0182	0.1096	0.2962
Echinococcus granulosus	inositol monophosphatase 1	0.0043	0.0032	0.0032
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Schistosoma mansoni	hypothetical protein	0.0042	0.0023	0.0023
Schistosoma mansoni	hypothetical protein	0.0199	0.1223	0.1223
Mycobacterium ulcerans	pyruvate carboxylase	0.0512	0.3623	1
Brugia malayi	hypothetical protein	0.0354	0.2416	0.2506
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.1344	1	1
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.0512	0.3623	1
Leishmania major	propionyl-coa carboxylase beta chain, putative	0.0182	0.1096	0.1067
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0043	0.0032	0.006
Onchocerca volvulus		0.0354	0.2416	1
Trypanosoma cruzi	dihydrolipoamide branched chain transacylase, putative	0.0047	0.0061	0.0048
Schistosoma mansoni	pyruvate carboxylase	0.0512	0.3623	0.3623
Trypanosoma brucei	dihydrolipoamide acetyltransferase E2 subunit, putative	0.0047	0.0061	0.0029
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0023	0.0023
Trypanosoma brucei	acetyl-CoA carboxylase	0.1344	1	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0269	0.0279
Schistosoma mansoni	dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase	0.0047	0.0061	0.0061
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0273	0.0399
Mycobacterium ulcerans	acetyl-/propionyl-CoA carboxylase subunit beta	0.0182	0.1096	0.2962
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.1344	1	1
Echinococcus multilocularis	troponin i	0.0125	0.066	0.066
Trypanosoma cruzi	acetyl-CoA carboxylase, putative	0.0182	0.1096	0.176
Echinococcus granulosus	dihydrolipoyllysine residue acetyltransferase	0.0047	0.0061	0.0061
Brugia malayi	hypothetical protein	0.0042	0.0023	0.0024
Echinococcus granulosus	dihydrolipoyllysine residue succinyltransferase	0.0047	0.0061	0.0061
Mycobacterium ulcerans	acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3	0.0182	0.1096	0.2962
Trypanosoma cruzi	dihydrolipoamide acetyltransferase precursor, putative	0.0047	0.0061	0.0048
Echinococcus multilocularis	inositol monophosphatase 1	0.0043	0.0032	0.0032
Schistosoma mansoni	microtubule-associated protein tau	0.0809	0.5901	0.5901
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Toxoplasma gondii	pyruvate carboxylase	0.0512	0.3623	0.3603
Leishmania major	dihydrolipoamide acetyltransferase precursorlike protein	0.0047	0.0061	0.0029
Mycobacterium tuberculosis	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase)	0.0182	0.1096	0.2905
Wolbachia endosymbiont of Brugia malayi	carbamoyl phosphate synthase large subunit	0.0116	0.0587	0.1545
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0061	0.0063
Mycobacterium leprae	Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE)	0.0182	0.1096	0.2905
Echinococcus multilocularis	dihydrolipoyllysine residue succinyltransferase	0.0047	0.0061	0.0061
Trypanosoma brucei	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0182	0.1096	0.1067
Mycobacterium ulcerans	propionyl-CoA carboxylase beta chain 4 AccD4	0.0182	0.1096	0.2962
Trypanosoma cruzi	major cysteine proteinase, putative	0.0059	0.015	0.0196
Leishmania major	dihydrolipoamide acetyltransferase precursor, putative	0.0047	0.0061	0.0029
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.0512	0.3623	1
Schistosoma mansoni	acetyl-CoA carboxylase	0.1344	1	1
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.0512	0.3623	0.3603
Loa Loa (eye worm)	troponin T	0.0074	0.0269	0.0279
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0951	0.6987	0.6987
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0512	0.3623	0.3603
Leishmania major	cathepsin L-like protease	0.0075	0.0273	0.0242
Brugia malayi	Troponin T	0.0074	0.0269	0.0279
Brugia malayi	Inositol-1	0.0043	0.0032	0.0033
Trypanosoma cruzi	cruzipain precursor, putative	0.0075	0.0273	0.0399
Leishmania major	carboxylase, putative	0.0512	0.3623	0.3603
Schistosoma mansoni	propionyl-CoA carboxylase beta chain mitochondrial precursor	0.0182	0.1096	0.1096
Schistosoma mansoni	carbamoyl-phosphate synthetase	0.0116	0.0587	0.0587
Entamoeba histolytica	acetyl-coA carboxylase, putative	0.0229	0.1456	1
Mycobacterium leprae	Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase)	0.0182	0.1096	0.2905
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0273	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0125	0.066	0.0684
Loa Loa (eye worm)	troponin I	0.0125	0.066	0.0684
Schistosoma mansoni	aspartate carbamoyltransferase	0.0116	0.0587	0.0587
Trypanosoma brucei	dihydrolipoamide branched chain transacylase, putative	0.0047	0.0061	0.0029
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0512	0.3623	0.3623
Loa Loa (eye worm)	hypothetical protein	0.0125	0.066	0.0684
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0512	0.3623	0.3623
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0061	0.0063
Echinococcus granulosus	microtubule associated protein 2	0.0809	0.5901	0.5901
Trypanosoma cruzi	2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative	0.0047	0.0061	0.0048
Echinococcus granulosus	Biotin lipoyl attachment	0.0047	0.0061	0.0061
Onchocerca volvulus	Troponin T, skeletal muscle homolog	0.0155	0.089	0.2894
Toxoplasma gondii	dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase	0.0047	0.0061	0.0029
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.1297	0.9639	1
Leishmania major	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0182	0.1096	0.1067

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 9.6 uM	Cytotoxicity against human MT4 cells after 5 days by MTT assay	ChEMBL.	24239481

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: CHEMBL3094517

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1827934