TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.884 | Formula: C25H20ClNO4
H donors: 1 H acceptors: 3 LogP: 5.99 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)c(Cc1ccc(cc1)C(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
InChi: 1S/C25H20ClNO4/c1-15-21(13-16-3-5-18(6-4-16)25(29)30)22-14-20(31-2)11-12-23(22)27(15)24(28)17-7-9-19(26)10-8-17/h3-12,14H,13H2,1-2H3,(H,29,30)
InChiKey: AWSRKKKMZUGBQJ-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	peroxisome proliferator-activated receptor gamma	Starlite/ChEMBL	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
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	heat shock protein 75	0.0031	0.0228	0.0416
Loa Loa (eye worm)	hypothetical protein	0.005	0.0977	0.1968
Schistosoma mansoni	kinase	0.0048	0.0901	0.1344
Plasmodium falciparum	heat shock protein 90, putative	0.0175	0.5718	0.5706
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1489	0.2437
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0102	0.2954	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0039	0.0564	0.1388
Trypanosoma brucei	hypothetical protein, conserved	0.0214	0.7216	1
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.0094	0.2636	0.3628
Loa Loa (eye worm)	RNA binding protein	0.0064	0.1489	0.3029
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0095	0.2682	0.5501
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.044	0.0486
Plasmodium vivax	heat shock protein 90, putative	0.0031	0.0228	0.0201
Entamoeba histolytica	heat shock protein 90, putative	0.0046	0.0817	0.2402
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0095	0.2682	0.3717
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0178	0.0266
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Schistosoma mansoni	hypothetical protein	0.0171	0.5557	1
Trypanosoma brucei	heat shock protein 84, putative	0.0031	0.0228	0.0279
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0972	0.1957
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0102	0.2954	0.2935
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0061	0.1396	0.1396
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.0094	0.2636	0.3652
Trypanosoma cruzi	hypothetical protein, conserved	0.0214	0.7216	1
Echinococcus multilocularis	peregrin	0.0029	0.0178	0.0321
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0043	0.0709	0.0983
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0287	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.2721	0.4897
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0178	0.0314
Brugia malayi	PHD-finger family protein	0.0029	0.0178	0.0314
Loa Loa (eye worm)	heat shock protein 90	0.0046	0.0817	0.1637
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.0817	0.1133
Brugia malayi	hypothetical protein	0.0036	0.044	0.0856
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Trypanosoma cruzi	heat shock protein, putative	0.0031	0.0228	0.0316
Toxoplasma gondii	heat shock protein HSP90	0.0046	0.0817	0.1389
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.0094	0.2636	0.4569
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.0094	0.2636	0.5405
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0178	0.0266
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0178	0.0321
Giardia lamblia	Kinase, PLK	0.0095	0.2682	0.902
Echinococcus multilocularis	heat shock protein 90	0.0039	0.0564	0.1014
Brugia malayi	hypothetical protein	0.0152	0.4854	1
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0287	1	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0039	0.0564	0.1014
Brugia malayi	Hsp90 protein	0.0031	0.0228	0.0416
Schistosoma mansoni	heat shock protein	0.0046	0.0817	0.1188
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0817	0.1099
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0414	0.0801
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.0094	0.2636	0.4743
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0043	0.0709	0.0709
Trichomonas vaginalis	heat shock protein, putative	0.0046	0.0817	0.2767
Echinococcus granulosus	geminin	0.0171	0.5557	1
Entamoeba histolytica	hypothetical protein	0.0036	0.044	0.0865
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1489	0.2437
Brugia malayi	Bromodomain containing protein	0.0029	0.0178	0.0314
Brugia malayi	RNA binding protein	0.0064	0.1489	0.3029
Plasmodium vivax	heat shock protein, putative	0.0175	0.5718	0.5706
Schistosoma mansoni	endoplasmin	0.0046	0.0817	0.1188
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0817	0.1099
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.0817	0.1133
Loa Loa (eye worm)	hypothetical protein	0.0152	0.4854	1
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0287	1	1
Echinococcus multilocularis	heat shock protein 90	0.0046	0.0817	0.1471
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0031	0.0228	0.041
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.2682	0.3717
Schistosoma mansoni	hypothetical protein	0.0171	0.5557	1
Loa Loa (eye worm)	endoplasmin	0.0046	0.0817	0.1637
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1489	0.2437
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2682	0.908
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0853	0.2889
Entamoeba histolytica	hypothetical protein	0.0036	0.044	0.0865
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0178	0.0321
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.1489	0.3029
Plasmodium vivax	endoplasmin, putative	0.0046	0.0817	0.0792
Entamoeba histolytica	hypothetical protein	0.0036	0.044	0.0865
Trichomonas vaginalis	endoplasmin, putative	0.0033	0.0336	0.1136
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0046	0.0817	0.2302
Echinococcus granulosus	endoplasmin	0.0043	0.0709	0.1277
Onchocerca volvulus		0.0152	0.4854	1
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.0094	0.2636	0.2073
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0414	0.0437
Brugia malayi	jmjC domain containing protein	0.0096	0.2721	0.5582
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.0709	0.2402
Echinococcus multilocularis	heat shock protein	0.0046	0.0817	0.1471
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0817	0.1099
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Echinococcus multilocularis	endoplasmin	0.0043	0.0709	0.1277
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0102	0.2954	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2682	0.908
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0972	0.1957
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0972	0.1957
Trypanosoma cruzi	heat shock protein 90, putative	0.0039	0.0564	0.0781
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0414	0.0744
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0094	0.2636	0.2636
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0367	0.0705
Brugia malayi	serine/threonine-protein kinase plk-2	0.0095	0.2682	0.5501
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0414	0.0437
Loa Loa (eye worm)	hypothetical protein	0.005	0.0972	0.1957
Schistosoma mansoni	endoplasmin	0.0046	0.0817	0.1188
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.044	0.0792
Trypanosoma brucei	heat shock protein 90, putative	0.0046	0.0817	0.1099
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0817	0.1099
Trypanosoma brucei	polo-like protein kinase	0.0095	0.2682	0.3693
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0817	0.1099
Giardia lamblia	Grp94/Hsp90	0.0043	0.0709	0.1913
Schistosoma mansoni	heat shock protein	0.0031	0.0228	0.0092
Plasmodium falciparum	heat shock protein 90, putative	0.0027	0.0082	0.0055
Treponema pallidum	hypothetical protein	0.0287	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.2682	0.4655
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0095	0.2682	1
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0102	0.2954	0.2935
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Toxoplasma gondii	heat shock protein 90, putative	0.0046	0.0817	0.1389
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2682	0.908
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0616	0.1109
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0817	0.1099
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0102	0.2954	1
Trichomonas vaginalis	heat shock protein, putative	0.0033	0.0336	0.1136
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0095	0.2682	0.4827
Entamoeba histolytica	hypothetical protein	0.0036	0.044	0.0865
Toxoplasma gondii	Hsp90 domain-containing protein	0.0175	0.5718	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.0564	0.0781
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0031	0.0228	0.041
Schistosoma mansoni	hypothetical protein	0.0036	0.044	0.0486
Mycobacterium ulcerans	heat shock protein 90	0.0043	0.0709	0.0709
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0031	0.0228	0.0106
Entamoeba histolytica	heat shock protein 90, putative	0.0046	0.0817	0.2402
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0102	0.2954	1
Echinococcus granulosus	tar DNA binding protein	0.0064	0.1489	0.268
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1489	0.2437
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0095	0.2682	0.5355
Trichomonas vaginalis	heat shock protein, putative	0.0027	0.0082	0.0277
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.0709	0.2402
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0061	0.1396	0.2405
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0095	0.2682	0.4827
Leishmania major	heat shock protein, putative	0.0031	0.0228	0.0316
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1489	0.2437
Echinococcus granulosus	heat shock protein	0.0046	0.0817	0.1471
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.1969	0.3329
Plasmodium vivax	heat shock protein 86, putative	0.0046	0.0817	0.0792
Brugia malayi	Endoplasmin precursor	0.0046	0.0817	0.1637
Trichomonas vaginalis	heat shock protein, putative	0.0039	0.0564	0.1908
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0616	0.1109
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0853	0.2889
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2682	0.908
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.2682	0.3717
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.0094	0.2636	0.5
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2682	0.908
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0367	0.0705
Echinococcus granulosus	heat shock protein 90	0.0039	0.0564	0.1014
Trypanosoma cruzi	Heat shock protein 83, putative	0.0046	0.0817	0.1133
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.1489	0.268
Echinococcus granulosus	peregrin	0.0029	0.0178	0.0321
Trypanosoma cruzi	heat shock protein 90, putative	0.0046	0.0817	0.1133
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0178	0.0314
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2682	0.908
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0031	0.0245	0.034
Trypanosoma cruzi	heat shock protein 85, putative	0.0046	0.0817	0.1133
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.2721	0.4897
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0178	0.0152
Echinococcus multilocularis	geminin	0.0171	0.5557	1
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0817	0.1099
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0027	0.0038
Toxoplasma gondii	heat shock protein 75, putative	0.0031	0.0228	0.0353
Echinococcus granulosus	heat shock protein 90	0.0046	0.0817	0.1471
Plasmodium falciparum	heat shock protein 90	0.0046	0.0817	0.0792
Plasmodium falciparum	endoplasmin, putative	0.0033	0.0336	0.0309
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0287	1	1
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0102	0.2954	0.5143
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.1369	0.2779
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2682	0.908
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0094	0.2636	0.3652
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.1489	0.3029
Brugia malayi	glucose-6-phosphate dehydrogenase	0.0094	0.2636	0.5405
Leishmania major	heat shock protein 83-1	0.0046	0.0817	0.1133
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.0094	0.2636	0.4743
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.1489	0.3029
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0027	0.0038
Schistosoma mansoni	heat shock protein	0.0046	0.0817	0.1188
Mycobacterium tuberculosis	Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD)	0.0033	0.0301	0.0301
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0043	0.0709	0.5
Trypanosoma cruzi	Glucose-6-phosphate dehydrogenase, putative	0.003	0.0211	0.0292
Leishmania major	hypothetical protein, conserved	0.0214	0.7216	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0046	0.0817	0.1099
Trypanosoma cruzi	hypothetical protein, conserved	0.0214	0.7216	1
Brugia malayi	jmjC domain containing protein	0.0036	0.0414	0.0801
Leishmania major	hypothetical protein, conserved	0.0025	0.0027	0.0038
Schistosoma mansoni	hypothetical protein	0.0034	0.0367	0.0351
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0414	0.0744
Brugia malayi	TAR-binding protein	0.0064	0.1489	0.3029
Trypanosoma brucei	heat shock protein 90, putative	0.0046	0.0817	0.1099
Trypanosoma brucei	heat shock protein, putative	0.0046	0.0817	0.1099
Brugia malayi	heat shock protein 90	0.0046	0.0817	0.1637
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0178	0.0152
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.044	0.0792

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	uM	In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay; Not done	ChEMBL.	15603954
EC50 (functional)	0 uM	In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay; Not done	ChEMBL.	15603954
IC50 (binding)	= 4.69 uM	In vitro inhibition of human Peroxisome proliferator activated receptor gamma	ChEMBL.	15603954
IC50 (binding)	= 4.69 uM	In vitro inhibition of human Peroxisome proliferator activated receptor gamma	ChEMBL.	15603954
Maximal activation (functional)	%	In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay at 3 uM; Not done	ChEMBL.	15603954
Maximal activation (functional)	0 %	In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay at 3 uM; Not done	ChEMBL.	15603954

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: CHEMBL178321

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 316069