TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 279.333 | Formula: C18H17NO2
H donors: 1 H acceptors: 2 LogP: 3.89 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1cccc2c1n(Cc1ccccc1)c(c2C)C
InChi: 1S/C18H17NO2/c1-12-13(2)19(11-14-7-4-3-5-8-14)17-15(12)9-6-10-16(17)18(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChiKey: NSKDMNCONIAVGH-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	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
Brugia malayi	Lipocalin / cytosolic fatty-acid binding protein family protein	Get druggable targets OG5_144191	All targets in OG5_144191
Loa Loa (eye worm)	lipocalin/cytosolic fatty-acid binding protein family protein	Get druggable targets OG5_144191	All targets in OG5_144191

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0037	0.0233	1
Brugia malayi	mbt repeat family protein	0.0048	0.0373	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0212	0.0282
Schistosoma mansoni	fatty acid binding protein	0.0042	0.029	0.0288
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0037	0.0233	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0082	0.0108
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0038	0.005
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0406	0.0383
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0212	0.8608
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0212	0.0282
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0231	0.0224
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0212	0.8608
Schistosoma mansoni	bromodomain containing protein	0.0065	0.0577	0.0597
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0212	0.8608
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0037	0.0233	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.04	0.0427
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0037	0.0233	0.0226
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0037	0.0233	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0406	0.0436
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0062	0.0038
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0212	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.0532	0.0509
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0406	0.0413
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0212	0.0282
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0037	0.0233	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.0532	0.0548
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0037	0.0233	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0037	0.0233	0.5
Brugia malayi	Bromodomain containing protein	0.0039	0.0261	0.0241
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0212	0.0282
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0048	0.0373	0.035
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0062	0.0041
Schistosoma mansoni	hypothetical protein	0.0302	0.3495	0.3751
Brugia malayi	beta-lactamase	0.0035	0.0212	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0262	0.0348
Brugia malayi	PHD-finger family protein	0.0026	0.0092	0.0013
Echinococcus granulosus	microtubule associated protein 2	0.0771	0.9279	1
Echinococcus granulosus	polycomb protein SCMH1	0.0048	0.0373	0.0377
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0048	0.0373	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0212	0.0175
Schistosoma mansoni	fatty acid binding protein	0.0042	0.029	0.0288
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0037	0.0233	0.009
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0055	0.0456	0.0466
Schistosoma mansoni	ap endonuclease	0.0037	0.0233	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0373	0.0495
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0406	0.0413
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0055	0.0456	0.0433
Schistosoma mansoni	hypothetical protein	0.0021	0.0038	0.0014
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0037	0.0233	0.031
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.04	0.0531
Brugia malayi	exodeoxyribonuclease III family protein	0.0037	0.0233	0.0204
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0373	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0671	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0203	0.0269
Echinococcus granulosus	SAM and MBT domain containing protein	0.0048	0.0373	0.0377
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0055	0.0456	0.0433
Brugia malayi	Bromodomain containing protein	0.0077	0.0725	0.0864
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0406	0.0539
Trichomonas vaginalis	ap endonuclease, putative	0.0037	0.0233	1
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0055	0.0456	0.0502
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0212	0.0203
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0212	0.0189
Schistosoma mansoni	hypothetical protein	0.0035	0.0203	0.0193
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0037	0.0233	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0055	0.0456	0.0466
Echinococcus multilocularis	polycomb protein SCMH1	0.0048	0.0373	0.035
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0037	0.0233	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0316	0.042
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0406	0.0413
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0212	0.0175
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0203	0.0163
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0042	0.029	0.0267
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0037	0.0233	1
Onchocerca volvulus		0.0048	0.0373	1
Echinococcus granulosus	fatty acid binding protein FABP2	0.0042	0.029	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0456	0.0605
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0212	0.0282
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0212	0.0203
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0406	0.0413
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.2561	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0212	0.0175
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0042	0.029	0.0267
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0062	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0292	0.0387
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0212	0.0282
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0198	0.222	0.2372
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0055	0.0456	0.0466
Loa Loa (eye worm)	MBCTL1	0.0055	0.0456	0.0605
Toxoplasma gondii	ABC1 family protein	0.0035	0.0212	0.8608
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0406	0.0383
Echinococcus granulosus	fatty acid binding protein FABP2	0.0042	0.029	0.0288
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0198	0.222	0.2201
Echinococcus multilocularis	microtubule associated protein 2	0.0771	0.9279	0.9277
Brugia malayi	Lipocalin / cytosolic fatty-acid binding protein family protein	0.0629	0.7532	1
Trichomonas vaginalis	ap endonuclease, putative	0.0037	0.0233	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0037	0.0233	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0037	0.0233	0.021
Toxoplasma gondii	exonuclease III APE	0.0037	0.0233	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.04	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0212	0.0282
Schistosoma mansoni	microtubule-associated protein tau	0.0771	0.9279	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0212	0.8608
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0406	0.0413
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.04	0.0427
Brugia malayi	mbt repeat family protein	0.0048	0.0373	0.0391
Schistosoma mansoni	ap endonuclease	0.0037	0.0233	0.0226
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0212	0.5
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0048	0.0373	0.0377
Loa Loa (eye worm)	lipocalin/cytosolic fatty-acid binding protein family protein	0.0629	0.7532	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0212	0.8608
Loa Loa (eye worm)	mbt repeat family protein	0.0048	0.0373	0.0495
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0212	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0212	0.0282
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0373	0.0377
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0231	0.0207

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.6 uM	Inhibition of human A-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: CHEMBL515599

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 1012050