TDR Targets

Basic information

Technical information

TDR Targets ID: 1777265
Name: 2-[3-[(E)-2-cyano-3-oxo-3-(phenyl-(phenylmeth yl)amino)prop-1-enyl]indol-1-yl]acetic acid
MW: 435.474 | Formula: C27H21N3O3
H donors: 1 H acceptors: 4 LogP: 4.56 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: N#C/C(=C\c1cn(c2c1cccc2)CC(=O)O)/C(=O)N(c1ccccc1)Cc1ccccc1
InChi: 1S/C27H21N3O3/c28-16-21(15-22-18-29(19-26(31)32)25-14-8-7-13-24(22)25)27(33)30(23-11-5-2-6-12-23)17-20-9-3-1-4-10-20/h1-15,18H,17,19H2,(H,31,32)/b21-15+
InChiKey: RITHQVLBROTCDZ-RCCKNPSSSA-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-[3-[(E)-2-cyano-3-oxo-3-(phenyl-(phenylmethyl)amino)prop-1-enyl]-1-indolyl]acetic acid
2-[3-[(E)-3-(benzyl-phenyl-amino)-2-cyano-3-keto-prop-1-enyl]indol-1-yl]acetic acid
2-[3-[(E)-2-cyano-3-oxo-3-(phenyl-(phenylmethyl)amino)prop-1-enyl]indol-1-yl]ethanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin D2 receptor 2	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
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0045	0.0045
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0081	0.0035
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0621	0.1653	0.1632
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0328	0.0305
Plasmodium vivax	hypothetical protein, conserved	0.0136	0.0328	1
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0136	0.0328	0.0284
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0136	0.0328	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0045	0.0021
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0136	0.0328	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0048	0.0086	0.0041
Loa Loa (eye worm)	carboxylesterase	0.0621	0.1653	0.1632
Loa Loa (eye worm)	carboxylesterase	0.3674	1	1
Brugia malayi	Carboxylesterase family protein	0.0621	0.1653	0.1653
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0081	0.0081
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0621	0.1653	0.1615
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0621	0.1653	0.1615
Echinococcus granulosus	acetylcholinesterase	0.3674	1	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0328	0.0305
Echinococcus multilocularis	carboxylesterase 5A	0.3674	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0045	0.0021
Echinococcus multilocularis		0.0136	0.0328	0.0284
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0054	0.0104	0.0059
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.0239	0.0239
Schistosoma mansoni	hypothetical protein	0.029	0.0748	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0621	0.1653	0.1632
Onchocerca volvulus		0.0621	0.1653	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0621	0.1653	0.269
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0621	0.1653	0.2911
Brugia malayi	SWIRM domain containing protein	0.0136	0.0328	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0328	0.0305
Echinococcus multilocularis	acetylcholinesterase	0.3674	1	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1937	0.5251	1
Loa Loa (eye worm)	carboxylesterase	0.0621	0.1653	0.1632
Loa Loa (eye worm)	hypothetical protein	0.3674	1	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0054	0.0104	0.0059
Brugia malayi	amine oxidase, flavin-containing family protein	0.0136	0.0328	0.0328
Trichomonas vaginalis	spcc417.12 protein, putative	0.0621	0.1653	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0621	0.1653	0.5
Loa Loa (eye worm)	hypothetical protein	0.0621	0.1653	0.1632
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.015	0.015
Echinococcus multilocularis	polycomb protein SCMH1	0.0048	0.0086	0.0041
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.0239	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0621	0.1653	0.1632
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0024	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0621	0.1653	0.1615
Brugia malayi	Carboxylesterase family protein	0.0621	0.1653	0.1653
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0081	0.0035
Brugia malayi	mbt repeat family protein	0.0048	0.0086	0.0086
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0621	0.1653	0.2911
Loa Loa (eye worm)	hypothetical protein	0.0621	0.1653	0.1632
Loa Loa (eye worm)	mbt repeat family protein	0.0048	0.0086	0.0062
Loa Loa (eye worm)	hypothetical protein	0.3674	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0081	0.0035
Echinococcus granulosus	polycomb protein SCMH1	0.0048	0.0086	0.0041
Brugia malayi	hypothetical protein	0.0025	0.0024	0.0024
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0081	0.0035
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0621	0.1653	0.1615
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0048	0.0086	0.0041
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0621	0.1653	0.1615
Brugia malayi	mbt repeat family protein	0.0048	0.0086	0.0086
Echinococcus granulosus	neuroligin	0.0621	0.1653	0.1615
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0054	0.0104	0.0059
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0136	0.0328	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0136	0.0328	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0328	0.0305
Schistosoma mansoni	amine oxidase	0.0136	0.0328	0.0284
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0328	0.0305
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0086	0.0041
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0086	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0086	0.0062
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0621	0.1653	0.2911
Echinococcus multilocularis	para nitrobenzyl esterase	0.0621	0.1653	0.1615
Echinococcus granulosus	para nitrobenzyl esterase	0.0621	0.1653	0.1615
Echinococcus granulosus	BC026374 protein S09 family	0.0621	0.1653	0.1615
Schistosoma mansoni	amine oxidase	0.0136	0.0328	0.0284
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.3674	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0136	0.0328	1
Onchocerca volvulus		0.0621	0.1653	1
Onchocerca volvulus		0.0136	0.0328	0.1548
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.1937	0.5251	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0104	0.008
Schistosoma mansoni	acetylcholinesterase	0.0621	0.1653	0.1615
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0081	0.0035
Leishmania major	UDP-galactopyranose mutase	0.0136	0.0328	1
Loa Loa (eye worm)	hypothetical protein	0.0621	0.1653	0.1632
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0136	0.0328	0.0284
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0188	0.0469	0.0426
Echinococcus multilocularis	acetylcholinesterase	0.3674	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0621	0.1653	0.1615
Echinococcus granulosus	acetylcholinesterase	0.3674	1	1
Echinococcus multilocularis	neuroligin	0.0621	0.1653	0.1615
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0136	0.0328	1
Plasmodium falciparum	protoporphyrinogen oxidase	0.0136	0.0328	1
Schistosoma mansoni	gliotactin	0.0621	0.1653	0.1615
Loa Loa (eye worm)	MBCTL1	0.0054	0.0104	0.008
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.1801	0.4878	1
Brugia malayi	Carboxylesterase family protein	0.0621	0.1653	0.1653
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0136	0.0328	0.0284
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0136	0.0328	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0328	0.0305
Echinococcus granulosus	SAM and MBT domain containing protein	0.0048	0.0086	0.0041
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0136	0.0328	0.0284
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0054	0.0104	0.0104
Echinococcus granulosus	histone acetyltransferase MYST2	0.0054	0.0104	0.0059
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0081	0.0056
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0188	0.0469	0.0426
Onchocerca volvulus		0.0621	0.1653	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0136	0.0328	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0054	0.0104	0.0059
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0621	0.1653	0.1615
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.0239	0.0239
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0136	0.0328	0.5
Brugia malayi	hypothetical protein	0.0621	0.1653	0.1653
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0081	0.0035
Toxoplasma gondii	histone lysine-specific demethylase	0.0136	0.0328	1
Echinococcus granulosus	carboxylesterase 5A	0.3674	1	1
Brugia malayi	Carboxylesterase family protein	0.3674	1	1
Brugia malayi	Carboxylesterase family protein	0.0621	0.1653	0.1653
Onchocerca volvulus		0.0621	0.1653	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0136	0.0328	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.015	0.0125
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0621	0.1653	0.1615
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0136	0.0328	0.0284
Schistosoma mansoni	hypothetical protein	0.0071	0.015	0.0105
Brugia malayi	hypothetical protein	0.0136	0.0328	0.0328
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0136	0.0328	0.0284
Onchocerca volvulus		0.0621	0.1653	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0081	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0621	0.1653	0.1632
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0239	0.0216
Loa Loa (eye worm)	acetylcholinesterase 1	0.3674	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 30 nM	Displacement of [3H]PGD2 from human CRTh2 receptor	ChEMBL.	23324405

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: CHEMBL2391515

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 1777265