TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 526.516 | Formula: C30H47BN2O5
H donors: 2 H acceptors: 2 LogP: 6.45 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@@H](C(=O)N[C@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)Cc1ccc(cc1)C)NC(=O)OC(C)(C)C)C
InChi: 1S/C30H47BN2O5/c1-18(2)14-22(32-27(35)36-28(4,5)6)26(34)33-25(15-20-12-10-19(3)11-13-20)31-37-24-17-21-16-23(29(21,7)8)30(24,9)38-31/h10-13,18,21-25H,14-17H2,1-9H3,(H,32,35)(H,33,34)/t21-,22-,23-,24+,25-,30-/m0/s1
InChiKey: PDAIXYDCUZJLMT-KMXZDKHPSA-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
Onchocerca volvulus		0.0026	0.06	0.06
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0092	0.3221	0.3688
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0013	0.0057	0.0154
Loa Loa (eye worm)	hypothetical protein	0.002	0.0336	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0057	0.0065
Brugia malayi	M-phase phosphoprotein, mpp8	0.0013	0.0057	0.0065
Brugia malayi	Protein cec-1.	0.0013	0.0057	0.0065
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0774	0.0721
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0336	0.0945
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.372	0.3684
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.06	0.1133
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0045	0.1374	0.3693
Brugia malayi	Heterochromatin protein 1	0.0077	0.2627	0.3008
Entamoeba histolytica	hypothetical protein	0.0026	0.0585	0.1442
Trypanosoma brucei	polo-like protein kinase	0.0104	0.372	1
Brugia malayi	CHD4 protein	0.0013	0.0057	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0092	0.3221	0.3688
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.372	0.3684
Onchocerca volvulus		0.0013	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0057	0.0065
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.06	0.1482
Echinococcus multilocularis	chromobox protein 1	0.0077	0.2627	0.7061
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.372	1
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0086	0.3002	0.771
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.1277	0.1226
Echinococcus multilocularis	chromobox protein 1	0.0077	0.2627	0.7061
Loa Loa (eye worm)	CHromoDomain protein family member	0.0013	0.0057	0.0065
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.06	0.0687
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.2627	0.2584
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0774	0.0721
Trichomonas vaginalis	set domain proteins, putative	0.0261	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0871	0.0997
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0871	0.2341
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0026	0.0585	0.5
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0092	0.3221	0.8658
Mycobacterium ulcerans	hypothetical protein	0.0026	0.06	0.0991
Schistosoma mansoni	chromobox protein	0.0077	0.2627	0.7061
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0086	0.3002	0.2962
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0822	0.2211
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.06	0.0059
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.06	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0057	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0057	0.0065
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0871	0.2341
Brugia malayi	Pre-SET motif family protein	0.0033	0.0871	0.0997
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0013	0.0057	0.0154
Plasmodium falciparum	proteasome subunit beta type-5	0.0086	0.3002	1
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0086	0.3002	0.8071
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0229	0.8732	1
Plasmodium vivax	SET domain protein, putative	0.0033	0.0871	0.2762
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0026	0.0585	0.108
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.06	0.0991
Brugia malayi	Pre-SET motif family protein	0.0229	0.8732	1
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.2627	0.2584
Echinococcus granulosus	chromobox protein 2	0.0013	0.0057	0.0154
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0026	0.0585	0.1794
Trypanosoma cruzi	polo-like protein kinase, putative	0.0104	0.372	1
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.1277	0.1226
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.372	0.3684
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.06	0.1482
Onchocerca volvulus		0.0034	0.0904	0.0904
Brugia malayi	hypothetical protein	0.0013	0.0057	0.0065
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.06	0.0991
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.06	0.0059
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0013	0.0057	0.0154
Trypanosoma cruzi	polo-like protein kinase, putative	0.0104	0.372	1
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0086	0.3002	1
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0086	0.3002	0.8071
Echinococcus granulosus	chromobox protein 1	0.0077	0.2627	0.7061
Loa Loa (eye worm)	hypothetical protein	0.0026	0.06	0.0687
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0104	0.372	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0871	0.2341
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0.1616	0.1568
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0086	0.3002	1
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.372	0.3684
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.06	0.0991
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.372	0.3684
Schistosoma mansoni	hypothetical protein	0.0013	0.0057	0.0154
Toxoplasma gondii	proteasome subunit beta type, putative	0.0086	0.3002	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0057	0.0065
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0026	0.0585	0.0937
Loa Loa (eye worm)	hypothetical protein	0.002	0.0336	0.0384
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0026	0.0585	0.5
Brugia malayi	Valyl-tRNA synthetase	0.0013	0.0057	0.0065
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0026	0.0585	0.1794
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0013	0.0057	0.0154
Schistosoma mansoni	chromobox protein	0.0013	0.0057	0.0154
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.06	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0026	0.06	0.0687
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.372	0.3684
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.1407	0.1358
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0026	0.0585	0.0937
Echinococcus granulosus	proteasome prosome macropain	0.0086	0.3002	0.8071
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.06	0.0991
Loa Loa (eye worm)	helicase	0.0013	0.0057	0.0065
Loa Loa (eye worm)	hypothetical protein	0.002	0.0336	0.0384
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.06	0.0046
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.06	0.0687
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0013	0.0057	0.0154
Echinococcus granulosus	chromobox protein 1	0.0077	0.2627	0.7061
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0104	0.372	1
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0086	0.3002	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1277	0.1462
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0871	0.2341
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0086	0.3002	0.3438
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0104	0.372	1
Schistosoma mansoni	kinase	0.0053	0.1671	0.4493
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0013	0.0057	0.0154
Loa Loa (eye worm)	heterochromatin protein 1	0.0077	0.2627	0.3008
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0013	0.0057	0.0154
Onchocerca volvulus		0.0013	0.0057	0.0057
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0092	0.3221	0.8658
Loa Loa (eye worm)	hypothetical protein	0.0026	0.06	0.0687
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.06	0.0991
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0871	0.2762
Echinococcus multilocularis	chromobox protein 2	0.0013	0.0057	0.0154
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0086	0.3002	0.8041
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0026	0.0585	0.1794
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.06	0.0991
Brugia malayi	SET domain containing protein	0.0014	0.0106	0.0121
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0104	0.372	0.372
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.06	0.1482
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0026	0.0585	1
Leishmania major	proteasome beta 5 subunit, putative	0.0086	0.3002	0.771
Loa Loa (eye worm)	hypothetical protein	0.002	0.0336	0.0384
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0104	0.372	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.1277	0.1277
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0013	0.0057	0.0154
Echinococcus multilocularis	Chromo domain	0.0013	0.0057	0.0154
Onchocerca volvulus		0.0092	0.3221	0.3221
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.1407	0.1407
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0013	0.0057	0.0065
Onchocerca volvulus		0.0045	0.1374	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0904	0.1036
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.06	0.1133
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.1407	0.1358
Echinococcus granulosus	L aminoadipate semialdehyde	0.0092	0.3221	0.8658
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0026	0.0585	0.1794
Echinococcus granulosus	Chromobox protein 3	0.0013	0.0057	0.0154
Echinococcus multilocularis	Chromobox protein 3	0.0013	0.0057	0.0154
Schistosoma mansoni	chromobox protein	0.0077	0.2627	0.7061
Brugia malayi	Associated with TFs and helicases family protein	0.0013	0.0057	0.0065
Loa Loa (eye worm)	hypothetical protein	0.002	0.0336	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0057	0.0065
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0336	0.0157
Mycobacterium ulcerans	proteasome PrcB	0.0086	0.3002	1
Brugia malayi	chromobox protein homolog 3	0.0043	0.1277	0.1462
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0871	0.2341
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0336	0.0945
Brugia malayi	Proteasome A-type and B-type family protein	0.0086	0.3002	0.3438
Giardia lamblia	Kinase, PLK	0.0104	0.372	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.06	0.0046
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0104	0.372	0.426
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0871	0.2341
Echinococcus granulosus	Chromo domain	0.0013	0.0057	0.0154
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.06	0.0991
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.372	0.3684
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0.1616	0.1568
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0057	0.0065
Brugia malayi	serine/threonine-protein kinase plk-2	0.0104	0.372	0.426
Schistosoma mansoni	chromobox protein	0.0013	0.0057	0.0154

Activities

No activities found for this compound.

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: CHEMBL490874

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 993304