TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 769.289 | Formula: C33H53ClN10O9
H donors: 10 H acceptors: 11 LogP: -2.65 Rotable bonds: 27
Rule of 5 violations (Lipinski): 4
SMILES: NC[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C(=O)CNC[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C(=O)O)CC(=O)O)CC(C)C)CC(C)C)CC(C)C.Cl
InChi: 1S/C33H52N10O9.ClH/c1-16(2)7-19(11-34)40-29(47)25-27(38-14-36-25)31(49)42-21(9-18(5)6)23(44)13-35-12-20(8-17(3)4)41-30(48)26-28(39-15-37-26)32(50)43-22(33(51)52)10-24(45)46;/h14-22,35H,7-13,34H2,1-6H3,(H,36,38)(H,37,39)(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H,45,46)(H,51,52);1H/t19-,20-,21-,22-;/m0./s1
InChiKey: YUGMGOZAGSKSQI-JZVQUOAUSA-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
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0814	0.5
Trypanosoma brucei	unspecified product	0.0023	0.0814	0.753
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0814	0.0774
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0214	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0214	0.061
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0214	0.0171
Schistosoma mansoni	coup transcription factor	0.0011	0.0214	0.0214
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0448	0.4141
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0214	0.061
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0539	0.0498
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0214	0.0171
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.1591	0.4533
Trypanosoma brucei	unspecified product	0.0016	0.0448	0.4141
Entamoeba histolytica	hypothetical protein	0.0041	0.17	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0214	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0214	0.061
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0539	0.1537
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0814	0.0814
Echinococcus multilocularis	cpg binding protein	0.0034	0.1377	0.1339
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.2497	0.7115
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0214	0.061
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0283	0.0241
Echinococcus multilocularis	geminin	0.0205	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0448	0.4141
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0214	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0214	0.061
Schistosoma mansoni	hypothetical protein	0.0013	0.0283	0.0283
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0214	0.061
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.1081	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0539	0.0539
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.2497	0.7115
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0214	0.0171
Onchocerca volvulus		0.0033	0.1283	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0214	0.061
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.17	0.17
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0214	0.0214
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0539	0.1537
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0214	0.061
Schistosoma mansoni	hypothetical protein	0.0039	0.1591	0.1591
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0043	0.0043
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0214	0.061
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0214	0.0171
Brugia malayi	ecdysteroid receptor	0.0011	0.0214	0.061
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0448	0.4141
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0814	0.753
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0539	0.1537
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0814	0.0774
Leishmania major	hypothetical protein, conserved	0.0029	0.1081	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0214	0.061
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.3509	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0814	0.753
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0137	0.0391
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.3509	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0214	0.061
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3509	0.3509
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.17	0.1664
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0214	0.0214
Schistosoma mansoni	hypothetical protein	0.0018	0.0539	0.0539
Entamoeba histolytica	hypothetical protein	0.0041	0.17	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0214	0.0214
Entamoeba histolytica	hypothetical protein	0.0041	0.17	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0214	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0214	0.061
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0814	0.0814
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0214	0.061
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0214	0.061
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0214	0.0214
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0814	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0539	0.0498
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0814	0.0814
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0214	0.0171
Brugia malayi	nuclear hormone receptor	0.0011	0.0214	0.061
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3509	0.3509
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0214	0.0171
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0214	0.0171
Brugia malayi	CXXC zinc finger family protein	0.0033	0.1283	0.3656
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0144	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0214	0.061
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0214	0.0171
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0214	0.061
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.17	0.1664
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0814	0.232
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0814	0.0774
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0214	0.0171
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0814	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Schistosoma mansoni	hypothetical protein	0.0018	0.0539	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1591	0.4533
Schistosoma mansoni	cpg binding protein	0.0033	0.1283	0.1283
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0214	0.061
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0214	0.0214
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.3509	0.3481
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0062	0.2758	1
Brugia malayi	RNA binding protein	0.0076	0.3509	1
Schistosoma mansoni	cpg binding protein	0.0034	0.1377	0.1377
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0144	0.0101
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0214	0.0214
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0214	0.061
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.1081	1
Schistosoma mansoni	hypothetical protein	0.0041	0.17	0.17
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0214	0.061
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0214	0.0171
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0214	0.061
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.3509	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0814	0.753
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.1081	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3509	0.3509
Loa Loa (eye worm)	RNA binding protein	0.0076	0.3509	1
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0814	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.1081	0.392
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0539	0.0498
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0814	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.1081	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0814	0.753
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0539	0.0498
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0214	0.061
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0814	0.0774
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0814	0.232
Brugia malayi	hypothetical protein	0.0018	0.0568	0.1619
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0214	0.0171
Echinococcus granulosus	cpg binding protein	0.0034	0.1377	0.1339
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0214	0.0171
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0214	0.061
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.1283	0.3656
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0214	0.061
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0814	1
Trypanosoma brucei	unspecified product	0.0016	0.0448	0.4141
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0214	0.061
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0539	0.1537
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0814	0.753
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0214	0.061
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0214	0.0214
Echinococcus granulosus	GPCR family 2	0.0018	0.0539	0.0498
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0214	0.0214
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0214	0.061
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0214	0.061
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0069	0.3132	0.3132
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0214	0.061
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0214	0.061
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0539	0.0498
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3509	0.3509
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0214	0.0214
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0144	0.041
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0814	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0214	0.0214
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.1081	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0214	0.061
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0214	0.0171
Brugia malayi	hypothetical protein	0.0029	0.1081	0.3081
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0814	0.753
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0814	0.0774
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Brugia malayi	TAR-binding protein	0.0076	0.3509	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2497	0.7115
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0814	0.232
Echinococcus granulosus	tar DNA binding protein	0.0076	0.3509	0.3481
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0814	0.232
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0214	0.0171
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0814	0.753
Echinococcus granulosus	dna polymerase eta	0.0023	0.0814	0.0774
Schistosoma mansoni	cpg binding protein	0.0034	0.1377	0.1377
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0214	0.0214
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0214	0.0171
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3509	0.3509
Schistosoma mansoni	hypothetical protein	0.0018	0.0539	0.0539
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0214	0.0171
Leishmania major	DNA polymerase eta, putative	0.0023	0.0814	0.753
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.2497	0.7115
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1081	0.3081
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0283	0.0241
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.1081	1
Brugia malayi	steroid hormone receptor	0.0011	0.0214	0.061
Brugia malayi	hypothetical protein	0.0041	0.17	0.4844
Entamoeba histolytica	hypothetical protein	0.0041	0.17	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0214	0.061

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.0795 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	25.929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1728658

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 1556069