TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.382 | Formula: C21H20O2
H donors: 0 H acceptors: 1 LogP: 3.96 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCC12C=CC(O1)C(C2c1ccccc1)C(=O)c1ccccc1
InChi: 1S/C21H20O2/c1-2-21-14-13-17(23-21)18(19(21)15-9-5-3-6-10-15)20(22)16-11-7-4-8-12-16/h3-14,17-19H,2H2,1H3
InChiKey: QKJALJUDOLOGJB-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	bromodomain containing	0.0647	0.318	1
Echinococcus multilocularis	integrin alpha 3	0.0076	0.024	0.0228
Schistosoma mansoni	integrin alpha	0.0099	0.0359	0.1096
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0216	0.0656
Echinococcus multilocularis	integrin alpha ps	0.0044	0.0078	0.0066
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0288	0.5106
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0288	1
Echinococcus granulosus	integrin beta 2	0.015	0.0623	0.0612
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.0288	1
Trichomonas vaginalis	esterase, putative	0.0071	0.0216	1
Onchocerca volvulus		0.0071	0.0216	0.5
Loa Loa (eye worm)	hypothetical protein	0.011	0.0414	0.1282
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0315	0.0957
Brugia malayi	Bromodomain containing protein	0.0647	0.318	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0071	0.0216	0.0385
Plasmodium vivax	hypothetical protein, conserved	0.0071	0.0216	0.7497
Brugia malayi	Muscleblind-like protein	0.011	0.0414	0.1282
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0036	0.0036	0.0209
Echinococcus multilocularis	integrin beta 2	0.015	0.0623	0.0612
Loa Loa (eye worm)	beta-lactamase	0.0071	0.0216	0.0656
Schistosoma mansoni	peptidase Clp (S14 family)	0.0085	0.0288	0.087
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0259	0.1184	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0085	0.0288	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0235	0.0716
Trypanosoma cruzi	hypothetical protein, conserved	0.0071	0.0216	0.1738
Echinococcus granulosus	beta LACTamase domain containing family member	0.0071	0.0216	0.0204
Mycobacterium ulcerans	beta-lactamase	0.0071	0.0216	0.3772
Loa Loa (eye worm)	hypothetical protein	0.0647	0.318	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0123	0.0481	0.3999
Echinococcus granulosus	muscleblind protein	0.011	0.0414	0.0403
Mycobacterium ulcerans	hypothetical protein	0.0137	0.0552	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0259	0.1184	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0036	0.0036	0.0209
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0288	0.5106
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0032	0.0012	0.0418
Mycobacterium ulcerans	lipase LipD	0.0071	0.0216	0.3772
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0032	0.0012	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0288	0.5
Loa Loa (eye worm)	integrin alpha pat-2	0.0153	0.0636	0.198
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0288	0.0883
Brugia malayi	beta-lactamase	0.0071	0.0216	0.0656
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0315	0.0304
Mycobacterium leprae	Probable lipase LipE	0.0071	0.0216	0.7497
Schistosoma mansoni	integrin alpha-ps	0.0044	0.0078	0.0207
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0044	0.0078	0.0559
Schistosoma mansoni	integrin beta subunit	0.012	0.0464	0.1428
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0216	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0137	0.0552	0.202
Onchocerca volvulus		0.0071	0.0216	0.5
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0216	0.0656
Leishmania major	hypothetical protein, conserved	0.0071	0.0216	0.1738
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0071	0.0216	0.0385
Schistosoma mansoni	hypothetical protein	0.0628	0.3083	0.9691
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0216	0.0656
Mycobacterium ulcerans	esterase/lipase LipP	0.0071	0.0216	0.3772
Brugia malayi	Integrin beta pat-3 precursor	0.0203	0.0894	0.2795
Echinococcus multilocularis	integrin alpha ps	0.0044	0.0078	0.0066
Echinococcus multilocularis	Bromodomain containing protein	0.1972	1	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0085	0.0288	1
Mycobacterium leprae	conserved hypothetical protein	0.0071	0.0216	0.7497
Echinococcus granulosus	bromodomain containing protein 7	0.0628	0.3083	0.3074
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0315	0.0957
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0123	0.0481	0.3999
Brugia malayi	Probable ClpP-like protease	0.0085	0.0288	0.0883
Trypanosoma cruzi	hypothetical protein, conserved	0.0071	0.0216	0.1738
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0071	0.0216	0.0385
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0259	0.1184	1
Echinococcus granulosus	peptidase Clp S14 family	0.0056	0.0137	0.0125
Brugia malayi	beta-lactamase family protein	0.0071	0.0216	0.0656
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0071	0.0216	0.3772
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.0288	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.0315	0.0304
Onchocerca volvulus		0.0071	0.0216	0.5
Echinococcus multilocularis	muscleblind protein	0.011	0.0414	0.0403
Leishmania major	mitochondrial DNA polymerase beta	0.0259	0.1184	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.1455	0.734	0.7336
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.0315	0.0957
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0071	0.0216	0.0204
Brugia malayi	beta-lactamase family protein	0.0071	0.0216	0.0656
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0216	1
Echinococcus granulosus	integrin alpha ps	0.0044	0.0078	0.0066
Trypanosoma brucei	hypothetical protein, conserved	0.0071	0.0216	0.1738
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0216	0.0643
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.0315	0.097
Brugia malayi	Inositol-1	0.0032	0.0012	0.0014
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0288	0.5
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0216	0.0656
Loa Loa (eye worm)	hypothetical protein	0.0055	0.013	0.0387
Mycobacterium tuberculosis	Probable lipase LipD	0.0071	0.0216	0.0385
Mycobacterium tuberculosis	Conserved protein	0.0071	0.0216	0.0385
Brugia malayi	Integrin alpha pat-2 precursor	0.0099	0.0359	0.1108
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0036	0.0036	0.0209
Mycobacterium tuberculosis	Conserved protein	0.0071	0.0216	0.0385
Echinococcus multilocularis	muscleblind protein 1	0.011	0.0414	0.0403
Echinococcus multilocularis	bromodomain containing protein 7	0.0628	0.3083	0.3074
Trichomonas vaginalis	penicillin-binding protein, putative	0.0071	0.0216	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0456	0.2193	1
Mycobacterium ulcerans	hypothetical protein	0.0071	0.0216	0.3772
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0288	1
Loa Loa (eye worm)	inositol-1	0.0032	0.0012	0.0014
Echinococcus granulosus	integrin alpha 3	0.0076	0.024	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0216	0.0656
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0123	0.0481	0.3999
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0315	0.0304
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0071	0.0216	0.0643
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.0315	0.097
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0216	1
Toxoplasma gondii	ABC1 family protein	0.0071	0.0216	0.7497
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0036	0.0036	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0078	0.025	0.0763
Toxoplasma gondii	hypothetical protein	0.0042	0.0064	0.2228
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0075	0.0235	0.0716
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0288	1
Mycobacterium tuberculosis	Conserved protein	0.0071	0.0216	0.0385
Mycobacterium tuberculosis	Probable esterase LipL	0.0071	0.0216	0.0385
Trichomonas vaginalis	D-aminoacylase, putative	0.0071	0.0216	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0071	0.0216	0.0385
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0071	0.0216	0.0656
Loa Loa (eye worm)	integrin beta-2	0.0203	0.0894	0.2795
Mycobacterium tuberculosis	Probable hydrolase	0.0071	0.0216	0.0385
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0056	0.0137	0.4744
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0085	0.0288	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0071	0.0216	0.0656
Loa Loa (eye worm)	hypothetical protein	0.011	0.0414	0.1282
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0216	0.0656
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0085	0.0288	0.0276
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.0315	0.0304
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0056	0.0137	0.0125

Activities

Activity type	Activity value	Assay description	Source	Reference
IZ (functional)	= 15 mm	Antibacterial activity against Escherichia coli at 150 mg/ml after 24 hrs by well diffusion assay	ChEMBL.	23642965

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: CHEMBL2392502

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1776276