TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.846 | Formula: C24H18ClF3O4
H donors: 2 H acceptors: 3 LogP: 5.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C[C@H]1COc2c([C@@H]1O)ccc(c2)c1cc(ccc1C(=O)O)C(F)(F)F
InChi: 1S/C24H18ClF3O4/c25-17-5-1-13(2-6-17)9-15-12-32-21-10-14(3-7-19(21)22(15)29)20-11-16(24(26,27)28)4-8-18(20)23(30)31/h1-8,10-11,15,22,29H,9,12H2,(H,30,31)/t15-,22+/m0/s1
InChiKey: GVCVKQAODRWJLT-OYHNWAKOSA-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	leukotriene B4 receptor	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	pyruvate kinase 1, putative	0.0038	0.011	0.011
Chlamydia trachomatis	glucose-6-phosphate isomerase	0.0052	0.0283	0.0707
Mycobacterium leprae	Probable 6-phosphogluconolactonase DevB (6PGL)	0.0135	0.1306	0.4897
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0283	0.0175
Loa Loa (eye worm)	phosphoglucose isomerase	0.0052	0.0283	0.0175
Leishmania major	fructose-1,6-bisphosphate aldolase	0.0842	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0333	0.3734	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0162	0.1641	0.6429
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0333	0.3734	1
Plasmodium falciparum	6-phosphogluconate dehydrogenase, decarboxylating, putative	0.0237	0.2553	0.247
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0842	1	1
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0842	1	1
Plasmodium falciparum	fructose-bisphosphate aldolase	0.0842	1	1
Trypanosoma brucei	glucosamine-6-phosphate isomerase, putative	0.0039	0.0126	0.0126
Echinococcus granulosus	6 phosphogluconate dehydrogenase	0.0237	0.2553	0.247
Plasmodium vivax	glucose-6-phosphate isomerase, putative	0.0052	0.0283	0.0175
Mycobacterium tuberculosis	Probable 6-phosphogluconate dehydrogenase, decarboxylating Gnd2	0.0237	0.2553	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0038	0.011	0.5
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0842	1	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0333	0.3734	1
Plasmodium falciparum	glucose-6-phosphate isomerase	0.0052	0.0283	0.0175
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0333	0.3734	1
Trypanosoma cruzi	glucose-6-phosphate isomerase, glycosomal, putative	0.0052	0.0283	0.0283
Giardia lamblia	Fructose-bisphosphate aldolase	0.0333	0.3734	1
Leishmania major	glucose-6-phosphate isomerase	0.0052	0.0283	0.0283
Mycobacterium tuberculosis	Probable 6-phosphogluconate dehydrogenase Gnd1	0.0237	0.2553	1
Giardia lamblia	Glucose-6-phosphate isomerase	0.0052	0.0283	0.0476
Chlamydia trachomatis	6-phosphogluconolactonase	0.0135	0.1306	0.4897
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0842	1	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0162	0.1641	0.6429
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.0135	0.1306	0.2966
Echinococcus granulosus	6 phosphogluconolactonase	0.0135	0.1306	0.121
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0333	0.3734	1
Mycobacterium tuberculosis	Probable 6-phosphogluconolactonase DevB (6PGL)	0.0096	0.0823	0.3223
Brugia malayi	6-phosphogluconate dehydrogenase, decarboxylating, putative	0.0237	0.2553	0.247
Mycobacterium tuberculosis	Probable glucose-6-phosphate isomerase Pgi (GPI) (phosphoglucose isomerase) (phosphohexose isomerase) (phi)	0.0052	0.0283	0.1107
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0039	0.0126	0.0046
Plasmodium vivax	6-phosphogluconate dehydrogenase, decarboxylating, putative	0.0237	0.2553	0.247
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0333	0.3734	1
Mycobacterium ulcerans	6-phosphogluconolactonase	0.0135	0.1306	0.5117
Toxoplasma gondii	glucose-6-phosphate isomerase GPI	0.0052	0.0283	0.0283
Leishmania major	pyruvate kinase	0.0038	0.011	0.011
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0842	1	1
Schistosoma mansoni	6-phosphogluconate dehydrogenase	0.0237	0.2553	0.247
Schistosoma mansoni	6-phosphogluconolactonase	0.0135	0.1306	0.121
Toxoplasma gondii	pyruvate kinase PyK1	0.0038	0.011	0.011
Leishmania major	6-phosphogluconolactonase	0.0135	0.1306	0.1306
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0842	1	1
Mycobacterium leprae	Probable glucose-6-phosphate isomerase Pgi (phosphoglucose isomerase) (phosphohexose isomerase) (PHI)	0.0052	0.0283	0.0707
Schistosoma mansoni	6-phosphogluconolactonase	0.0135	0.1306	0.121
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0039	0.0126	0.0046
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0039	0.0126	0.0046
Mycobacterium leprae	PROBABLE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1	0.0237	0.2553	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0333	0.3734	1
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0842	1	1
Trypanosoma cruzi	6-phosphogluconate dehydrogenase, decarboxylating, putative	0.0096	0.082	0.082
Trypanosoma brucei	fructose-bisphosphate aldolase, glycosomal, putative	0.0842	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0333	0.3734	1
Brugia malayi	6-phosphogluconolactonase family protein	0.0135	0.1306	0.121
Trypanosoma brucei	glucose-6-phosphate isomerase, glycosomal	0.0052	0.0283	0.0283
Loa Loa (eye worm)	6-phosphogluconolactonase	0.0135	0.1306	0.121
Brugia malayi	glucose phosphate isomerase a	0.0052	0.0283	0.0175
Onchocerca volvulus	Pyruvate kinase homolog	0.0038	0.011	0.5
Trichomonas vaginalis	6-phosphogluconate dehydrogenase, putative	0.0237	0.2553	0.6742
Trypanosoma cruzi	6-phosphogluconate dehydrogenase, decarboxylating, putative	0.0237	0.2553	0.2553
Loa Loa (eye worm)	fructose-bisphosphate aldolase 2	0.0842	1	1
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0842	1	1
Brugia malayi	fructose-bisphosphate aldolase 1	0.0842	1	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0038	0.011	0.011
Trypanosoma cruzi	6-phosphogluconolactonase, putative	0.0135	0.1306	0.1306
Echinococcus multilocularis	6 phosphogluconate dehydrogenase	0.0237	0.2553	0.2544
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0039	0.0126	0.0046
Schistosoma mansoni	glucose-6-phosphate isomerase	0.0052	0.0283	0.0175
Trypanosoma cruzi	glucosamine-6-phosphate isomerase, putative	0.0039	0.0126	0.0126
Trypanosoma cruzi	6-phosphogluconolactonase, putative	0.0135	0.1306	0.1306
Trichomonas vaginalis	glucose-6-phosphate isomerase, putative	0.0052	0.0283	0.0476
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0038	0.011	0.011
Echinococcus granulosus	fructose 16 bisphosphate aldolase	0.0842	1	1
Mycobacterium ulcerans	pyruvate kinase	0.0038	0.011	0.0431
Schistosoma mansoni	glucosamine-6-phosphate isomerase	0.0039	0.0126	0.0017
Treponema pallidum	6-phosphogluconate dehydrogenase	0.0237	0.2553	0.6579
Loa Loa (eye worm)	pgd protein	0.0237	0.2553	0.247
Echinococcus multilocularis	6 phosphogluconolactonase	0.0135	0.1306	0.1296
Toxoplasma gondii	fructose-bisphosphate aldolase, putative	0.0842	1	1
Giardia lamblia	Glucosamine-6-phosphate deaminase	0.0039	0.0126	0.0046
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0162	0.1641	0.6268
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0842	1	1
Plasmodium vivax	fructose 1,6-bisphosphate aldolase, putative	0.0842	1	1
Echinococcus granulosus	glucose 6 phosphate isomerase	0.0052	0.0283	0.0175
Onchocerca volvulus	Pyruvate kinase homolog	0.0038	0.011	0.5
Loa Loa (eye worm)	fructose-bisphosphate aldolase 1	0.0842	1	1
Trypanosoma cruzi	glucosamine-6-phosphate isomerase, putative	0.0039	0.0126	0.0126
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0333	0.3734	1
Trypanosoma brucei	pyruvate kinase 1	0.0038	0.011	0.011
Toxoplasma gondii	6-phosphogluconate dehydrogenase	0.0237	0.2553	0.2553
Leishmania major	pyruvate kinase	0.0038	0.011	0.011
Giardia lamblia	Glucosamine-6-phosphate deaminase	0.0039	0.0126	0.0046
Mycobacterium ulcerans	6-phosphogluconate dehydrogenase	0.0237	0.2553	1
Echinococcus multilocularis	fructose 1,6 bisphosphate aldolase	0.0842	1	1
Echinococcus multilocularis	glucose 6 phosphate isomerase	0.0052	0.0283	0.0271
Mycobacterium ulcerans	6-phosphogluconate dehydrogenase	0.0237	0.2553	1
Trypanosoma cruzi	glucose-6-phosphate isomerase, glycosomal, putative	0.0052	0.0283	0.0283
Trichomonas vaginalis	3-hydroxyisobutyrate dehydrogenase, putative	0.0237	0.2553	0.6742
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0333	0.3734	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0333	0.3734	1
Trypanosoma brucei	6-phosphogluconate dehydrogenase, decarboxylating	0.0237	0.2553	0.2553
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0039	0.0126	0.0046
Leishmania major	glucosamine-6-phosphate isomerase, putative	0.0039	0.0126	0.0126
Chlamydia trachomatis	6-phosphogluconate dehydrogenase	0.0237	0.2553	1
Schistosoma mansoni	transcription initiation factor iia (tfiia) gamma chain	0.0096	0.082	0.0718
Trypanosoma brucei	6-phosphogluconolactonase	0.0135	0.1306	0.1306
Echinococcus multilocularis	fructose bisphosphate aldolase class I	0.0842	1	1
Toxoplasma gondii	6-phosphogluconate dehydrogenase	0.0237	0.2553	0.2553
Trypanosoma cruzi	fructose-bisphosphate aldolase, glycosomal, putative	0.0842	1	1
Trichomonas vaginalis	glucose-6-phosphate isomerase, putative	0.0052	0.0283	0.0476
Toxoplasma gondii	fructose-1,6-bisphosphate aldolase	0.0842	1	1
Mycobacterium ulcerans	glucose-6-phosphate isomerase	0.0052	0.0283	0.1107
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0039	0.0126	0.0017
Echinococcus multilocularis	pyruvate kinase	0.0038	0.011	0.0098
Schistosoma mansoni	fructose 16-bisphosphate aldolase	0.0842	1	1
Giardia lamblia	6-phosphogluconate dehydrogenase, decarboxylating	0.0237	0.2553	0.6742
Leishmania major	6-phosphogluconate dehydrogenase, decarboxylating, putative	0.0237	0.2553	0.2553
Entamoeba histolytica	glucose-6-phosphate isomerase, putative	0.0052	0.0283	0.0433
Echinococcus granulosus	fructose bisphosphate aldolase class I	0.0842	1	1
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0038	0.011	0.0431
Trichomonas vaginalis	6-phosphogluconate dehydrogenase, putative	0.0237	0.2553	0.6742
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0039	0.0126	0.0126
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0039	0.0126	0.0017
Trypanosoma cruzi	6-phosphogluconate dehydrogenase, decarboxylating	0.0141	0.1377	0.1377
Echinococcus multilocularis	pyruvate kinase	0.0038	0.011	0.0098

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 58 nM	Ability to inhibit LTB4-induced chemotaxis of isolated human neutrophils.	ChEMBL.	9873433
IC50 (functional)	= 58 nM	Ability to inhibit LTB4-induced chemotaxis of isolated human neutrophils.	ChEMBL.	9873433
IC50 (binding)	= 70 nM	Ability to inhibit LTB4 binding to LTB receptors on isolated human neutrophils.	ChEMBL.	9873433
IC50 (binding)	= 70 nM	Ability to inhibit LTB4 binding to LTB receptors on isolated human neutrophils.	ChEMBL.	9873433

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

No external resources registered for this compound

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 74597