TDR Targets

Basic information

Technical information

TDR Targets ID: 174036
Name: 4-[(E)-2-(1-methyl-7-propan-2-ylazulen-4-yl)e thenyl]benzoic acid
MW: 330.42 | Formula: C23H22O2
H donors: 1 H acceptors: 2 LogP: 6.19 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1ccc(c2c(c1)c(C)cc2)/C=C/c1ccc(cc1)C(=O)O)C
InChi: 1S/C23H22O2/c1-15(2)20-12-11-18(21-13-4-16(3)22(21)14-20)8-5-17-6-9-19(10-7-17)23(24)25/h4-15H,1-3H3,(H,24,25)/b8-5+
InChiKey: JSONZTQVAAXXKF-VMPITWQZSA-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

4-[(E)-2-(7-isopropyl-1-methyl-azulen-4-yl)vinyl]benzoic acid
4-[(E)-2-(7-isopropyl-1-methyl-4-azulenyl)vinyl]benzoic acid
4-[(E)-2-(1-methyl-7-propan-2-yl-azulen-4-yl)ethenyl]benzoic acid

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
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1859	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1113	0.5489	0.5419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1005	0.4835	0.4754
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0313	0.0652	0.0506
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0313	0.0652	0.0506
Trichomonas vaginalis	conserved hypothetical protein	0.0271	0.0396	0.0246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7707	0.7671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1007	0.4844	0.4763
Trypanosoma cruzi	target of rapamycin kinase 3	0.1482	0.7716	0.768
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0484	0.1685	0.1481
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1102	0.5423	0.5351
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0356	0.0912	0.0689
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1005	0.4835	0.4754
Echinococcus multilocularis	serine protein kinase ATM	0.0356	0.0912	0.0689
Brugia malayi	FAT domain containing protein	0.0271	0.0396	0.016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0627	0.2551	0.2434
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0356	0.0912	0.077
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0253	0.0285	0.0133
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1007	0.4844	0.4763
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1384	0.7128	0.7083
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0356	0.0912	0.077
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0253	0.0285	0.0133
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1384	0.7128	0.7083
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1859	1	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0356	0.0912	0.0912
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0356	0.0912	0.0689
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0356	0.0912	0.077
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7707	0.7671
Loa Loa (eye worm)	hypothetical protein	0.0245	0.0239	0.0087
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0627	0.2551	0.2434
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0313	0.0652	0.0652
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0627	0.2551	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1859	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0503	0.1799	0.1671
Echinococcus granulosus	serine protein kinase ATM	0.0356	0.0912	0.0689
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0271	0.0396	0.016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7707	0.7671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0627	0.2551	0.2434
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1859	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0627	0.2551	0.1803
Entamoeba histolytica	protein kinase rad3, putative	0.0356	0.0912	0.0912
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0627	0.2551	0.2368
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1113	0.5489	0.5419
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0627	0.2551	0.2243
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0627	0.2551	0.2434
Giardia lamblia	GTOR	0.1859	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0356	0.0912	0.077
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1859	1	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0776	0.3447	0.279
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0627	0.2551	0.2434
Trichomonas vaginalis	conserved hypothetical protein	0.0396	0.1154	0.1016
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0313	0.0652	0.0506
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0396	0.1154	0.039
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1859	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1859	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1859	1	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1482	0.7716	0.7487
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0484	0.1685	0.1481
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0274	0.0413	0.0413
Loa Loa (eye worm)	phosphatidylinositol 3	0.0627	0.2551	0.2434
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0356	0.0912	0.0689
Loa Loa (eye worm)	phosphatidylinositol 3	0.1859	1	1
Loa Loa (eye worm)	hypothetical protein	0.0356	0.0912	0.077
Loa Loa (eye worm)	hypothetical protein	0.0396	0.1154	0.1016
Loa Loa (eye worm)	hypothetical protein	0.0271	0.0396	0.0246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1209	0.6068	0.6006
Entamoeba histolytica	hypothetical protein	0.0274	0.0413	0.0413
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1859	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0627	0.2551	0.2368
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0356	0.0912	0.0537
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1384	0.7128	0.7083
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0627	0.2551	0.2368
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0484	0.1685	0.1342
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1384	0.7128	0.7083
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1113	0.5489	0.5419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1005	0.4835	0.4754
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1102	0.5423	0.5351
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1384	0.7128	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0627	0.2551	0.2434
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1482	0.7716	0.6934
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0313	0.0652	0.0506
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0356	0.0912	0.0537
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1249	0.631	0.6252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1384	0.7128	0.7083
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7707	0.7671
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0313	0.0652	0.0423
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1007	0.4844	0.4763
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0356	0.0912	0.077
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0356	0.0912	0.0689
Entamoeba histolytica	hypothetical protein	0.0356	0.0912	0.0912
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1384	0.7128	0.7083
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1007	0.4844	0.4763
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0271	0.0396	0.016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1384	0.7128	0.7083
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1859	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0882	0.4092	0.35
Trichomonas vaginalis	PIKK family atypical protein kinase	0.148	0.7707	0.7671
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1859	1	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1859	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0445	0.1445	0.1312
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1859	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1859	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0627	0.2551	0.2434
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0313	0.0652	0.0506
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1588	0.8361	0.8336
Loa Loa (eye worm)	hypothetical protein	0.0378	0.1041	0.0901

Activities

Activity type	Activity value	Assay description	Source	Reference
Communicating cells (functional)	= 9.5	Tested for anticancer activity by measuring the number of communicating cells using gap junctional communication assay at 10e-6 M (P>0.001)	ChEMBL.	8230100
Control (functional)	= 0 %	Inhibition of neoplastic transformation at a concentration of 10e-6 M	ChEMBL.	8230100
Control (functional)	= 0 %	Inhibition of neoplastic transformation at a concentration of 10e-6 M	ChEMBL.	8230100
Control (functional)	= 24 %	Inhibition of neoplastic transformation at a concentration of 10e-8 M	ChEMBL.	8230100
Control (functional)	= 24 %	The compound was tested for inhibition of neoplastic transformation,at a concentration of 10e-10 M	ChEMBL.	8230100
Control (functional)	= 24 %	Inhibition of neoplastic transformation at a concentration of 10e-8 M	ChEMBL.	8230100
Control (functional)	= 24 %	The compound was tested for inhibition of neoplastic transformation,at a concentration of 10e-10 M	ChEMBL.	8230100
Control (functional)	= 66 %	Tested for toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-6 M	ChEMBL.	8230100
Control (functional)	= 66 %	Tested for toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-6 M	ChEMBL.	8230100
Control (functional)	= 75 %	Tested for toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-8 M	ChEMBL.	8230100
Control (functional)	= 75 %	Toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-10 M	ChEMBL.	8230100
Control (functional)	= 75 %	Tested for toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-8 M	ChEMBL.	8230100
Control (functional)	= 75 %	Toxicity against C3H10T1/2 cell line of murine embryo fibroblasts at 10e-10 M	ChEMBL.	8230100
Foci/dish (functional)	= 0	Inhibition of neoplastic transformation was measured by measuring the transformed foci per dish at 10e-6 M	ChEMBL.	8230100
Foci/dish (functional)	= 0.16	Tested for inhibition of neoplastic transformation by measuring the transformed foci per dish at 10e-8 M	ChEMBL.	8230100
Foci/dish (functional)	= 0.16	Tested for inhibition of neoplastic transformation by measuring the transformed foci per dish at 10e-10 M	ChEMBL.	8230100

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

PubChem: 23257848

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 174036