TDR Targets

Basic information

Technical information

TDR Targets ID: 175109
Name: 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydron aphthalene-2-carbonyl)amino]benzoic acid
MW: 369.429 | Formula: C22H24FNO3
H donors: 2 H acceptors: 3 LogP: 5.51 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)Nc1ccc(c(c1)F)C(=O)O
InChi: 1S/C22H24FNO3/c1-21(2)9-10-22(3,4)17-11-13(5-8-16(17)21)19(25)24-14-6-7-15(20(26)27)18(23)12-14/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)(H,26,27)
InChiKey: TUTOEKVFOVDKCV-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

2-fluoro-4-[(1,1,4,4-tetramethyltetralin-6-carbonyl)amino]benzoic acid
2-fluoro-4-[[oxo-(1,1,4,4-tetramethyl-6-tetralinyl)methyl]amino]benzoic acid
2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonylamino]benzoic acid
2-fluoro-4-[(5,5,8,8-tetramethyl6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	retinoic acid receptor, alpha	Starlite/ChEMBL	References
Homo sapiens	retinoic acid receptor, gamma	Starlite/ChEMBL	References
Homo sapiens	retinoic acid receptor, beta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131607	All targets in OG5_131607
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	Get druggable targets OG5_131607	All targets in OG5_131607
Brugia malayi	nuclear hormone receptor	Get druggable targets OG5_131607	All targets in OG5_131607
Loa Loa (eye worm)	nuclear receptor nhr-7B	Get druggable targets OG5_131607	All targets in OG5_131607

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 granulosus	FKBP12 rapamycin complex associated protein	0.1366	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0738	0.4171	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1016	0.6753	0.6753
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1366	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0736	0.4161	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1166	0.8147	0.8147
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1016	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1086	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1086	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.1579	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0769	0.4465	0.4465
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1366	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1086	0.7408	0.7408
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1366	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1016	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1016	0.6753	0.6753
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0787	0.4625	0.4625
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1366	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.1579	0.1579
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1366	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0738	0.4171	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1366	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1366	1	1
Giardia lamblia	GTOR	0.1366	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0736	0.4161	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0916	0.5829	0.5829
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0736	0.4161	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0808	0.4826	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1086	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0738	0.4171	0.4171
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0806	0.4805	0.5
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1366	1	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1366	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0887	0.5555	0.5555
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0366	0.0729	0.0729
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1366	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.4901	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.1579	0.1579
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1088	0.7418	0.6934
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0567	0.2592	0.1204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1366	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1366	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0458	0.1579	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.4901	0.4901
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1016	0.6753	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1366	1	1
Brugia malayi	nuclear hormone receptor	0.0787	0.4625	0.3618
Loa Loa (eye worm)	phosphatidylinositol 3	0.1366	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0816	0.4901	0.4901
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1088	0.7418	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0808	0.4826	0.4826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1016	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1016	0.6753	0.6753
Trypanosoma cruzi	target of rapamycin kinase 3	0.1088	0.7418	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1086	0.7408	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0458	0.1579	0.1579
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0646	0.3322	0.207
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1016	0.6753	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0738	0.4171	0.4171

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 8 nM	Effective concentration for retinoic acid receptor RAR alpha transcriptional activation	ChEMBL.	12372520
EC50 (functional)	= 8 nM	Effective concentration for retinoic acid receptor RAR alpha transcriptional activation	ChEMBL.	12372520
EC50 (functional)	= 45 nM	Effective concentration for retinoic acid recptor RAR beta transcriptional activation	ChEMBL.	12372520
EC50 (functional)	= 45 nM	Effective concentration for retinoic acid recptor RAR beta transcriptional activation	ChEMBL.	12372520
EC50 (functional)	= 350 nM	Effective concentration for retinoic acid receptor RAR gamma transcriptional activation	ChEMBL.	12372520
EC50 (functional)	= 350 nM	Effective concentration for retinoic acid receptor RAR gamma transcriptional activation	ChEMBL.	12372520
Efficacy (functional)	= 69 %	Percent transcriptional activation of RAR alpha compared to 1 mM ATRA	ChEMBL.	12372520
Efficacy (functional)	= 69 %	Percent transcriptional activation of RAR alpha compared to 1 mM ATRA	ChEMBL.	12372520
Efficacy (functional)	= 78 %	Percent transcriptional activation of RAR beta compared to 1 mM ATRA	ChEMBL.	12372520
Efficacy (functional)	= 78 %	Percent transcriptional activation of RAR beta compared to 1 mM ATRA	ChEMBL.	12372520
Efficacy (functional)	= 85 %	Percent transcriptional activation of RAR gamma compared to 1 mM ATRA	ChEMBL.	12372520
Efficacy (functional)	= 85 %	Percent transcriptional activation of RAR gamma compared to 1 mM ATRA	ChEMBL.	12372520
Kd (binding)	= 2 nM	Binding affinity fo retinoic acid receptor RAR alpha	ChEMBL.	12372520
Kd (binding)	= 2 nM	Binding affinity fo retinoic acid receptor RAR alpha	ChEMBL.	12372520
Kd (binding)	= 380 nM	Binding affinity for retinoic acid receptor RAR beta	ChEMBL.	12372520
Kd (binding)	= 380 nM	Binding affinity for retinoic acid receptor RAR beta	ChEMBL.	12372520
Kd (binding)	= 990 nM	Binding affinity for retinoic acid receptor RAR gamma	ChEMBL.	12372520
Kd (binding)	= 990 nM	Binding affinity for retinoic acid receptor RAR gamma	ChEMBL.	12372520

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: CHEMBL326911
PubChem: 10044591

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 175109