TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 498.974 | Formula: C27H28ClFN2O4
H donors: 3 H acceptors: 5 LogP: 4.66 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H](C[C@@H](/C=C/c1c2CCCC(c2nn1c1ccc(cc1)F)Cc1ccc(cc1)Cl)O)CC(=O)O
InChi: 1S/C27H28ClFN2O4/c28-19-6-4-17(5-7-19)14-18-2-1-3-24-25(13-12-22(32)15-23(33)16-26(34)35)31(30-27(18)24)21-10-8-20(29)9-11-21/h4-13,18,22-23,32-33H,1-3,14-16H2,(H,34,35)/b13-12+/t18?,22-,23-/m1/s1
InChiKey: JUBBDBNKYZUIMU-SPQVNVBDSA-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
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0097	0.3766	0.3659
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0077	0.2852	1
Brugia malayi	Probable ClpP-like protease	0.0077	0.2852	0.2852
Echinococcus granulosus	intermediate filament protein	0.0028	0.0589	0.0427
Leishmania major	hypothetical protein, conserved	0.0035	0.0944	0.2154
Echinococcus multilocularis	musashi	0.0028	0.0589	0.0427
Echinococcus granulosus	lamin dm0	0.0028	0.0589	0.0427
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0944	0.2154
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.1521	0.3758
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.2852	1
Trypanosoma brucei	polo-like protein kinase	0.0097	0.3766	1
Echinococcus granulosus	lamin	0.0028	0.0589	0.0427
Echinococcus multilocularis	lamin dm0	0.0028	0.0589	0.0427
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.9698	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.2852	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0944	0.2154
Mycobacterium ulcerans	lipase LipD	0.0035	0.0944	0.2889
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0944	0.2889
Schistosoma mansoni	peptidase Clp (S14 family)	0.0077	0.2852	0.3947
Schistosoma mansoni	lamin	0.0028	0.0589	0.0618
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0589	0.0618
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0589	0.0589
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1386	0.179
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0944	0.0944
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0944	0.0944
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0944	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0944	0.0944
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.3766	1
Echinococcus granulosus	geminin	0.0167	0.6965	0.6913
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.2852	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0051	0.1635	0.1538
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.2852	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0566	0.0566
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.3766	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0169	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0589	0.0589
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0027	0.0537	0.137
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.2852	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0944	0.0813
Onchocerca volvulus		0.0035	0.0944	0.1117
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0944	0.0813
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0027	0.0537	0.137
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1386	0.1237
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.3766	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0051	0.1635	0.1538
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0944	0.0944
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0169	0.0169
Echinococcus multilocularis	geminin	0.0167	0.6965	0.6913
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0944	0.2889
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0944	0.0944
Brugia malayi	beta-lactamase family protein	0.0035	0.0944	0.0944
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1386	0.1237
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0077	0.2852	0.2729
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.3766	1
Brugia malayi	beta-lactamase	0.0035	0.0944	0.0944
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0944	0.0813
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0077	0.2852	0.2729
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.3766	1
Onchocerca volvulus		0.0048	0.1498	0.2861
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1386	0.1237
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0944	0.2889
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.3766	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0944	0.2889
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0097	0.3766	0.3659
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0944	0.0788
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0944	0.2154
Schistosoma mansoni	lamin	0.0028	0.0589	0.0618
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.2852	0.5
Onchocerca volvulus		0.0035	0.0944	0.1117
Brugia malayi	beta-lactamase family protein	0.0035	0.0944	0.0944
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0944	0.0944
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0589	0.0589
Onchocerca volvulus		0.0035	0.0944	0.1117
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0944	0.0944
Brugia malayi	intermediate filament protein	0.0028	0.0589	0.0589
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0077	0.2852	1
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0944	0.176
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0944	0.0813
Toxoplasma gondii	hypothetical protein	0.0027	0.0537	0.137
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.2852	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1386	0.179
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1386	0.1386
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0944	0.2154
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0944	0.2889
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.1635	0.1491
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0944	0.2154
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0944	0.176
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0051	0.1635	0.4744
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0944	0.0944
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0944	0.114
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0944	0.114
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0944	0.0813
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0944	0.2154
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.3766	1
Schistosoma mansoni	hypothetical protein	0.0167	0.6965	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.1635	0.1491
Schistosoma mansoni	survival motor neuron protein	0.0048	0.1498	0.1956
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0027	0.0537	0.137
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2852	0.2852
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0944	0.0944
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0097	0.3766	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0097	0.3766	0.3766
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.2852	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0589	0.0589
Schistosoma mansoni	kinase	0.0049	0.158	0.2075
Schistosoma mansoni	hypothetical protein	0.0048	0.1498	0.1956
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0097	0.3766	1
Trichomonas vaginalis	esterase, putative	0.0035	0.0944	0.2154
Trypanosoma cruzi	polo-like protein kinase, putative	0.0097	0.3766	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0944	0.0813
Echinococcus multilocularis	lamin	0.0028	0.0589	0.0427
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0944	0.0813
Brugia malayi	serine/threonine-protein kinase plk-2	0.0097	0.3766	0.3766
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0944	0.0813
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0077	0.2852	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1386	0.1386
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0097	0.3766	1
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.3766	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1386	0.179
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.1498	0.1498
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0944	0.2154
Schistosoma mansoni	hypothetical protein	0.0167	0.6965	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1386	0.1237
Schistosoma mansoni	serine/threonine protein kinase	0.0097	0.3766	0.5293
Toxoplasma gondii	ABC1 family protein	0.0035	0.0944	0.2889
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.1521	0.3758
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0944	0.0813
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0944	0.0788
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0944	0.2154
Giardia lamblia	Kinase, PLK	0.0097	0.3766	1

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: CHEMBL1205600

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1187942