TDR Targets

Basic information

Technical information

TDR Targets ID: 952194
Name: 9-(phenylmethyl)-5,6,7,8-tetrahydrocarbazole- 1-carboxylic acid
MW: 305.37 | Formula: C20H19NO2
H donors: 1 H acceptors: 2 LogP: 4.35 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1cccc2c1n(Cc1ccccc1)c1c2CCCC1
InChi: 1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)
InChiKey: VDOXYKGIKBUISK-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

9-(benzyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	fatty acid binding protein 3, muscle and heart	Starlite/ChEMBL	References
Homo sapiens	fatty acid binding protein 4, adipocyte	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	fatty acid binding protein FABP2	Get druggable targets OG5_129604	All targets in OG5_129604
Schistosoma mansoni	fatty acid binding protein	Get druggable targets OG5_129604	All targets in OG5_129604
Echinococcus multilocularis	fatty acid binding protein FABP2	Get druggable targets OG5_129604	All targets in OG5_129604
Loa Loa (eye worm)	lipocalin/cytosolic fatty-acid binding protein family protein	Get druggable targets OG5_144191	All targets in OG5_144191
Brugia malayi	Lipocalin / cytosolic fatty-acid binding protein family protein	Get druggable targets OG5_144191	All targets in OG5_144191
Echinococcus multilocularis	fatty acid binding protein FABP2	Get druggable targets OG5_129604	All targets in OG5_129604
Echinococcus multilocularis	fatty acid binding protein FABP2	Get druggable targets OG5_129604	All targets in OG5_129604
Schistosoma japonicum	ko:K08756 fatty acid-binding protein 7, brain, putative	Get druggable targets OG5_129604	All targets in OG5_129604
Schistosoma mansoni	fatty acid binding protein	Get druggable targets OG5_129604	All targets in OG5_129604
Echinococcus granulosus	fatty acid binding protein FABP2	Get druggable targets OG5_129604	All targets in OG5_129604
Schistosoma japonicum	Fatty acid-binding protein, putative	Get druggable targets OG5_129604	All targets in OG5_129604
Echinococcus granulosus	fatty acid binding protein FABP2	Get druggable targets OG5_129604	All targets in OG5_129604
Echinococcus granulosus	fatty acid binding protein, adipocyte	Get druggable targets OG5_129604	All targets in OG5_129604

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Fatty acid-binding protein homolog precursor	fatty acid binding protein 4, adipocyte	132 aa	142 aa	24.6 %
Brugia malayi	Lipocalin / cytosolic fatty-acid binding protein family protein	fatty acid binding protein 3, muscle and heart	133 aa	135 aa	37.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0477	0.0402
Onchocerca volvulus	Huntingtin homolog	0.0123	0.1773	1
Echinococcus granulosus	fatty acid binding protein FABP2	0.0081	0.115	0.4
Echinococcus granulosus	fatty acid binding protein, adipocyte	0.0081	0.115	0.4
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0731	0.0657
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0183	0.0482
Echinococcus multilocularis	geminin	0.0191	0.2799	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1773	0.1706
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.1209	1
Onchocerca volvulus	Huntingtin homolog	0.0123	0.1773	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0085	0.1209	0.4215
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0085	0.1209	1
Brugia malayi	hypothetical protein	0.0123	0.1773	0.1708
Schistosoma mansoni	hypothetical protein	0.0191	0.2799	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0183	0.0482
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0731	0.0657
Echinococcus granulosus	GPCR family 2	0.0017	0.0183	0.0482
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0081	0.0108
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0056	0.0769	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0029	0.0371	0.137
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.1209	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0183	0.0655
Echinococcus granulosus	cpg binding protein	0.0034	0.0444	0.1431
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0183	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1773	0.1706
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0085	0.1209	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0183	0.0482
Echinococcus multilocularis	cpg binding protein	0.0034	0.0444	0.1431
Schistosoma mansoni	fatty acid binding protein	0.0165	0.2402	0.8579
Schistosoma mansoni	hypothetical protein	0.0017	0.0183	0.0655
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0238	0.5
Schistosoma mansoni	hypothetical protein	0.0191	0.2799	1
Brugia malayi	Probable ClpP-like protease	0.0085	0.1209	0.114
Echinococcus granulosus	fatty acid binding protein FABP2	0.0165	0.2402	0.8553
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0081	0.0108
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0238	0.068
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0183	0.0106
Schistosoma mansoni	cpg binding protein	0.0034	0.0444	0.1587
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0731	0.0655
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0085	0.1209	0.4215
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.1209	1
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0081	0.115	0.4
Echinococcus granulosus	geminin	0.0191	0.2799	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0085	0.1209	1
Toxoplasma gondii	hypothetical protein	0.0029	0.0371	0.137
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.1209	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0183	0.0104
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0029	0.0371	0.137
Schistosoma mansoni	hypothetical protein	0.0036	0.0477	0.1705
Schistosoma mansoni	peptidase Clp (S14 family)	0.0085	0.1209	0.432
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0085	0.1209	1
Schistosoma mansoni	ap endonuclease	0.002	0.0238	0.085
Brugia malayi	CXXC zinc finger family protein	0.0032	0.0417	0.034
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0051	0.0182
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0238	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0238	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0238	0.5
Echinococcus granulosus	peptidase Clp S14 family	0.0056	0.0769	0.2611
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0238	0.5
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0165	0.2402	0.8553
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0056	0.0769	0.2611
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0165	0.2402	0.8553
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0731	0.0655
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.1209	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0061	0.0851	0.6316
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0238	0.068
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0056	0.0769	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0477	0.04
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0238	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.0417	0.0339
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0056	0.0769	0.4744
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0183	0.0106
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0238	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0069	0.0962	0.3435
Loa Loa (eye worm)	lipocalin/cytosolic fatty-acid binding protein family protein	0.0671	1	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0183	0.0655
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0238	0.0158
Schistosoma mansoni	ap endonuclease	0.002	0.0238	0.085
Schistosoma mansoni	fatty acid binding protein	0.0165	0.2402	0.8579
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0238	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0029	0.0371	0.137
Schistosoma mansoni	cpg binding protein	0.0034	0.0444	0.1587
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0183	0.0104
Schistosoma mansoni	cpg binding protein	0.0032	0.0417	0.1488
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1209	0.1138
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0085	0.1209	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0183	0.0482
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.1209	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0183	0.0655
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0238	0.016
Echinococcus granulosus	fatty acid binding protein FABP2	0.0165	0.2402	0.8553

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.59 uM	Inhibition of human A-FABP by fluorescence polarization assay	ChEMBL.	19217286
IC50 (binding)	= 3.88 uM	Inhibition of human H-FABP by fluorescence polarization assay	ChEMBL.	19217286

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: CHEMBL452596

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 952194