TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.548 | Formula: C28H28N4O2
H donors: 2 H acceptors: 3 LogP: 4.62 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H](c1ccccc1)NC(=O)c1ncn(c1C(=O)N[C@@H](c1ccccc1)C)Cc1ccccc1
InChi: 1S/C28H28N4O2/c1-20(23-14-8-4-9-15-23)30-27(33)25-26(28(34)31-21(2)24-16-10-5-11-17-24)32(19-29-25)18-22-12-6-3-7-13-22/h3-17,19-21H,18H2,1-2H3,(H,30,33)(H,31,34)/t20-,21-/m1/s1
InChiKey: LDRJBEJHCNDIAN-NHCUHLMSSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan SC, family S9, unassigned serine peptidase	0.0023	0.0054	0.0001
Echinococcus granulosus	abhydrolase domain containing 3	0.0023	0.0054	0.023
Echinococcus granulosus	Phospholipase carboxylesterase	0.0023	0.0054	0.023
Entamoeba histolytica	hypothetical protein	0.0023	0.0054	0.0001
Toxoplasma gondii	hypothetical protein	0.0023	0.0054	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.2202	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.023	0.0227
Trichomonas vaginalis	Clan SC, family S9, unassigned serine peptidase	0.0023	0.0054	0.0001
Trypanosoma cruzi	hydrolase, alpha/beta fold family, putative	0.0023	0.0054	0.0001
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0396	0.4465	1
Trypanosoma brucei	monoglyceride lipase, putative	0.0396	0.4465	1
Trypanosoma cruzi	serine peptidase, putative	0.0023	0.0054	0.0001
Schistosoma mansoni	fatty-acid amide hydrolase	0.0108	0.1058	0.4799
Trichomonas vaginalis	conserved hypothetical protein	0.0396	0.4465	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0396	0.4465	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0265	0.1191
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0053	0.0229
Toxoplasma gondii	peptidase S15, putative	0.0023	0.0054	0.5
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0396	0.4465	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0054	0.0001
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0054	0.0001
Toxoplasma gondii	hypothetical protein	0.0023	0.0054	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0265	0.2503
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0054	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0054	0.0001
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0265	0.2482
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0108	0.1058	0.4799
Schistosoma mansoni	hypothetical protein	0.0205	0.2202	1
Toxoplasma gondii	protein c14orf29, putative	0.0023	0.0054	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0054	0.0507
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0291	0.2749
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0108	0.1058	0.4799
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0054	0.0507
Brugia malayi	Protein C20orf22	0.0023	0.0054	0.048
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0003	0.0028
Leishmania major	hypothetical protein, conserved	0.0023	0.0054	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0054	0.0507
Brugia malayi	MGC83647 protein	0.0023	0.0054	0.048
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0396	0.4465	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0053	0.0505
Echinococcus multilocularis	Phospholipase carboxylesterase	0.0023	0.0054	0.0051
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0053	0.0229
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.049	0.4621
Schistosoma mansoni	bromodomain containing protein	0.0067	0.0575	0.2602
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0053	0.005
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0023	0.0054	0.0001
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0396	0.4465	1
Mycobacterium ulcerans	hypothetical protein	0.0396	0.4465	1
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0037	0.0354
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.023	0.1034
Trypanosoma brucei	Alpha/beta hydrolase family, putative	0.0023	0.0054	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.0396	0.4465	1
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0023	0.0054	0.0001
Trypanosoma brucei	monoglyceride lipase, putative	0.0396	0.4465	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0023	0.0054	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0054	0.0001
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0003	0.0028
Echinococcus multilocularis	abhydrolase domain containing 3	0.0023	0.0054	0.0051
Trypanosoma brucei	Serine peptidase, Clan SC, Family S09X	0.0023	0.0054	0.0001
Toxoplasma gondii	phospholipase/carboxylesterase	0.0023	0.0054	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.049	0.4621
Brugia malayi	Bromodomain containing protein	0.008	0.0723	0.6822
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.053	0.2397
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0053	0.0505
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.0061	0.0059
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0108	0.1058	0.1055
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0054	0.0507
Leishmania major	monoglyceride lipase, putative	0.0396	0.4465	1
Mycobacterium ulcerans	lysophospholipase	0.0396	0.4465	1
Schistosoma mansoni	amidase	0.0108	0.1058	0.4799
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0396	0.4465	1
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0053	0.0229
Trypanosoma brucei	Alpha/beta hydrolase family, putative	0.0023	0.0054	0.0001
Leishmania major	Bem46-like serine peptidase,Serine peptidase, Clan SC, Family S09X	0.0023	0.0054	0.0001
Echinococcus granulosus	zinc finger protein	0.0021	0.0024	0.0096
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0053	0.0229
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0053	0.0478
Trypanosoma cruzi	Serine peptidase, Clan SC, Family S09X, putative	0.0023	0.0054	0.0001
Toxoplasma gondii	phospholipase	0.0023	0.0054	0.5
Plasmodium vivax	PST-A protein	0.0396	0.4465	1
Schistosoma mansoni	zinc finger protein	0.0021	0.0024	0.0096
Schistosoma mansoni	family S9 unassigned peptidase (S09 family)	0.0023	0.0054	0.023
Chlamydia trachomatis	acyltransferase family protein	0.0023	0.0054	0.5
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0108	0.1058	0.1055
Brugia malayi	MGC79044 protein	0.0023	0.0054	0.048
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0023	0.0054	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0261	0.2467
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0053	0.0229
Toxoplasma gondii	hypothetical protein	0.0023	0.0054	0.5
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0023	0.0054	0.0001
Echinococcus granulosus	monoacylglycerol lipase abhd12	0.0023	0.0054	0.023
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0053	0.005
Loa Loa (eye worm)	hypothetical protein	0.006	0.049	0.4636
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0054	0.0001
Mycobacterium tuberculosis	Possible lysophospholipase	0.0396	0.4465	1
Brugia malayi	amidase	0.0108	0.1058	1
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0054	0.0001
Toxoplasma gondii	hydrolase, alpha/beta fold family protein	0.0023	0.0054	0.5
Brugia malayi	PHD-finger family protein	0.0027	0.0091	0.0838
Schistosoma mansoni	peptidase	0.0023	0.0054	0.023
Brugia malayi	Bromodomain containing protein	0.0041	0.026	0.2437
Plasmodium falciparum	lysophospholipase, putative	0.0396	0.4465	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0054	0.0001
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0023	0.0054	0.0001
Schistosoma mansoni	hypothetical protein	0.0022	0.0037	0.0157
Toxoplasma gondii	hydrolase, alpha/beta fold family protein	0.0023	0.0054	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.1058	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0053	0.0478
Toxoplasma gondii	esterase/lipase/thioesterase domain-containing protein	0.0023	0.0054	0.5
Mycobacterium ulcerans	hydrolase	0.0023	0.0054	0.0001
Plasmodium falciparum	esterase, putative	0.0396	0.4465	1
Chlamydia trachomatis	hydrolase	0.0023	0.0054	0.5
Leishmania major	hypothetical protein, conserved	0.0023	0.0054	0.0001
Trypanosoma cruzi	monoglyceride lipase, putative	0.0396	0.4465	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0023	0.0054	0.0001
Echinococcus granulosus	geminin	0.0205	0.2202	1
Trichomonas vaginalis	Clan SC, family S9, unassigned serine peptidase	0.0023	0.0054	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0054	0.0001
Plasmodium falciparum	lysophospholipase, putative	0.0396	0.4465	1
Echinococcus granulosus	abhydrolase domain containing protein 13	0.0023	0.0054	0.023
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0669	0.6321
Trypanosoma cruzi	serine peptidase, putative	0.0023	0.0054	0.0001
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.0061	0.0266
Trichomonas vaginalis	Clan SC, family S9, unassigned serine peptidase	0.0023	0.0054	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0054	0.0001
Echinococcus multilocularis	geminin	0.0205	0.2202	0.2199
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0054	0.0001
Giardia lamblia	Cgi67 serine protease precursor-like protein	0.0023	0.0054	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0315	0.2976
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0054	0.0001
Toxoplasma gondii	hypothetical protein	0.0023	0.0054	0.5
Entamoeba histolytica	hypothetical protein	0.0023	0.0054	0.0001
Plasmodium falciparum	lysophospholipase, putative	0.0396	0.4465	1
Entamoeba histolytica	;Alias	0.0023	0.0054	0.0001
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.049	0.4636
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0053	0.005
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.053	0.0527
Trichomonas vaginalis	Clan SC, family S9, unassigned serine peptidase	0.0023	0.0054	0.0001
Echinococcus multilocularis	monoacylglycerol lipase abhd12	0.0023	0.0054	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0054	0.0507
Schistosoma mansoni	family S9 unassigned peptidase (S09 family)	0.0023	0.0054	0.023
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0396	0.4465	0.5
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0023	0.0054	0.0001
Echinococcus granulosus	dna polymerase eta	0.0023	0.0053	0.0229
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0396	0.4465	1
Echinococcus multilocularis	zinc finger protein	0.0021	0.0024	0.0021
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0396	0.4465	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.0061	0.0266

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1636 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	1.122 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	4.6535 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	33.5875 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1554906

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 1427977