TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.52 | Formula: C27H26N4O3
H donors: 1 H acceptors: 3 LogP: 4.59 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCN(C(=O)c1cc(nn1c1ccccc1)c1ccccc1)CC(=O)Nc1ccccc1OC
InChi: 1S/C27H26N4O3/c1-3-30(19-26(32)28-22-16-10-11-17-25(22)34-2)27(33)24-18-23(20-12-6-4-7-13-20)29-31(24)21-14-8-5-9-15-21/h4-18H,3,19H2,1-2H3,(H,28,32)
InChiKey: JDYYZARGWHYMPA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

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	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
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
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1957	0.511
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0097	0.0097
Entamoeba histolytica	fatty acid elongase, putative	0.0086	0.1051	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0097	0.0097
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0391	0.0995
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0097	0.0224
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0391	0.0391
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0661	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0391	0.1021
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0097	0.0097
Entamoeba histolytica	fatty acid elongase, putative	0.0086	0.1051	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0121	0.0121
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0651	0.1676
Brugia malayi	beta-lactamase	0.0043	0.0391	0.0995
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0391	0.0391
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1957	0.511
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0574	0.1094
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0661	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0355	0.09
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0511	0.1334
Mycobacterium ulcerans	glutaminase	0.0265	0.3831	0.3831
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0097	0.0097
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0574	0.1474
Loa Loa (eye worm)	hypothetical protein	0.006	0.0651	0.17
Entamoeba histolytica	fatty acid elongase, putative	0.0086	0.1051	1
Loa Loa (eye worm)	glutaminase 2	0.0265	0.3831	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2898	0.7558
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0097	0.0097
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0391	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0391	0.0391
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0391	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0391	0.0995
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0574	0.1498
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.0511	0.1309
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0391	0.0391
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0097	0.0224
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0121	0.0121
Echinococcus multilocularis	geminin	0.0205	0.2898	0.5612
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0355	0.0927
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0574	0.1094
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0097	0.0252
Onchocerca volvulus		0.0051	0.0511	1
Brugia malayi	glutaminase DH11.1	0.0265	0.3831	1
Echinococcus multilocularis	tumor protein p63	0.035	0.5155	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0121	0.0315
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0097	0.0097
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0391	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0391	0.1021
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0661	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0355	0.09
Leishmania major	hypothetical protein, conserved	0.0043	0.0391	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0121	0.0819
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0661	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0097	0.0252
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0661	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0097	0.0097
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0651	0.1676
Trichomonas vaginalis	glutaminase, putative	0.0265	0.3831	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0011	0.0029
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0391	0.0391
Toxoplasma gondii	ABC1 family protein	0.0043	0.0391	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0574	0.1474
Onchocerca volvulus		0.0043	0.0391	0.7106
Schistosoma mansoni	glutaminase	0.0265	0.3831	1
Entamoeba histolytica	fatty acid elongase, putative	0.0086	0.1051	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0391	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0391	0.1021
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0097	0.0252
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0391	0.0391
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0391	0.1021
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0391	0.0391
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0097	0.0097
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0661	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0391	0.1021
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0391	0.0391
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0574	0.1474
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0097	0.0097
Entamoeba histolytica	fatty acid elongase, putative	0.0086	0.1051	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0391	0.0995
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0391	0.0391
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0121	0.0121
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0391	0.0391
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.4036	0.4036
Onchocerca volvulus		0.0043	0.0391	0.7106
Schistosoma mansoni	hypothetical protein	0.0205	0.2898	0.7558
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0391	0.1021
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0391	1
Brugia malayi	hypothetical protein	0.0026	0.0121	0.0287
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0574	0.1474
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0391	0.0391
Loa Loa (eye worm)	glutaminase	0.0265	0.3831	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0011	0.0029
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0574	0.1094
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0097	0.0224
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0391	0.0391
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0391	0.0739
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0391	0.0391
Mycobacterium ulcerans	lipase LipD	0.0043	0.0391	0.0391
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0391	0.1021
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0391	0.0391
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0574	0.1094
Brugia malayi	MH2 domain containing protein	0.0144	0.1957	0.5096
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0391	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0391	0.1021
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0651	0.17
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0391	0.0739
Brugia malayi	beta-lactamase family protein	0.0043	0.0391	0.0995
Brugia malayi	beta-lactamase family protein	0.0043	0.0391	0.0995
Onchocerca volvulus		0.0043	0.0391	0.7106
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0661	1	1
Echinococcus granulosus	geminin	0.0205	0.2898	0.5612
Echinococcus granulosus	tumor protein p63	0.035	0.5155	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.8356 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)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	4.1095 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)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 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)	18.526 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)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1552160

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 1469405