TDR Targets

Basic information

Technical information

TDR Targets ID: 1651055
Name: 4-[(3-amino-2-phenylquinoxalin-6-yl)methylami no]benzoic acid
MW: 370.404 | Formula: C22H18N4O2
H donors: 3 H acceptors: 4 LogP: 3.53 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nc2cc(CNc3ccc(cc3)C(=O)O)ccc2nc1c1ccccc1
InChi: 1S/C22H18N4O2/c23-21-20(15-4-2-1-3-5-15)25-18-11-6-14(12-19(18)26-21)13-24-17-9-7-16(8-10-17)22(27)28/h1-12,24H,13H2,(H2,23,26)(H,27,28)
InChiKey: VKJYCGOMVZQVLV-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

4-[(3-amino-2-phenyl-quinoxalin-6-yl)methylamino]benzoic acid
4-[(3-amino-2-phenyl-6-quinoxalinyl)methylamino]benzoic acid
NCI60_022905
NSC666064

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
Schistosoma mansoni	hypothetical protein	0.0167	0.1636	0.203
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0355	0.0345
Entamoeba histolytica	serine/threonine protein kinase STE20, putative	0.022	0.2212	0.6432
Echinococcus multilocularis	serine threonine protein kinase	0.0329	0.3397	0.333
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0075	1
Schistosoma mansoni	serine/threonine protein kinase	0.0176	0.1728	0.2152
Leishmania major	protein kinase, putative	0.022	0.2212	1
Brugia malayi	hypothetical protein	0.0035	0.0206	0.0132
Onchocerca volvulus		0.0026	0.0101	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0206	0.0396
Entamoeba histolytica	hypothetical protein	0.0026	0.0101	0.008
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0186	0.0176
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0075	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0355	0.0282
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0499	0.0489
Echinococcus multilocularis	serine:threonine protein kinase 3	0.0937	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0075	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0075	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0311	0.0238
Leishmania major	hypothetical protein, conserved	0.0026	0.0101	0.0124
Trichomonas vaginalis	STE family protein kinase	0.0329	0.3397	1
Echinococcus multilocularis	myosin iiia	0.022	0.2212	0.2132
Trichomonas vaginalis	STE family protein kinase	0.0329	0.3397	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0101	0.0091
Entamoeba histolytica	protein kinase, putative	0.0329	0.3397	1
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0176	0.1728	0.172
Echinococcus granulosus	geminin	0.0167	0.1636	0.1551
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0075	0.0064
Echinococcus granulosus	serine:threonine protein kinase 3	0.0937	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0499	0.0527
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0311	0.0212
Entamoeba histolytica	hypothetical protein	0.0035	0.0206	0.0396
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0499	0.0489
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0075	1
Schistosoma mansoni	serine/threonine protein kinase	0.0329	0.3397	0.436
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0499	0.0428
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0499	0.0489
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0206	0.0106
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	0.022	0.2212	1
Loa Loa (eye worm)	TKL/LRRK protein kinase	0.0608	0.6427	0.6423
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0075	1
Brugia malayi	RNA binding protein	0.0062	0.0499	0.0428
Brugia malayi	TAR-binding protein	0.0062	0.0499	0.0428
Onchocerca volvulus	Mitochondrial Rho GTPase homolog	0.0026	0.0101	1
Brugia malayi	Protein kinase domain containing protein	0.0176	0.1728	0.1666
Leishmania major	hypothetical protein, conserved	0.0026	0.0101	0.0124
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0075	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0075	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0355	0.0345
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0311	0.0277
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0075	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0101	0.0091
Plasmodium falciparum	protein kinase, putative	0.0329	0.3397	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0206	0.0106
Brugia malayi	RAB, member of RAS oncogene family-like 5	0.0026	0.0101	0.0027
Entamoeba histolytica	hypothetical protein	0.0035	0.0206	0.0396
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0311	0.0277
Giardia lamblia	Kinase, STE STE20	0.022	0.2212	0.5
Trypanosoma brucei	STE20-like serine/threonine-protein kinase 1, putative	0.022	0.2212	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0186	0.0112
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0499	0.0527
Loa Loa (eye worm)	STE/STE20/YSK protein kinase	0.0329	0.3397	0.339
Echinococcus granulosus	leucine rich repeat serine:threonine protein	0.0612	0.6471	0.6435
Schistosoma mansoni	hypothetical protein	0.0035	0.0206	0.0139
Entamoeba histolytica	hypothetical protein	0.0026	0.0101	0.008
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0499	0.0402
Brugia malayi	Ras-related protein ypt4	0.0026	0.0101	0.0027
Entamoeba histolytica	serine/threonine-protein kinase 3, putative	0.022	0.2212	0.6432
Echinococcus granulosus	serine threonine protein kinase	0.0329	0.3397	0.333
Brugia malayi	hypothetical protein	0.0026	0.0101	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0075	0.0064
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0499	0.0527
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0311	0.0212
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0499	0.0402
Plasmodium vivax	ras-related protein Rab-5A, putative	0.0026	0.0101	0.0268
Trichomonas vaginalis	STE family protein kinase	0.022	0.2212	0.6403
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0101	0.0091
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0499	0.0527
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.001	0.139
Schistosoma mansoni	ste20-related kinase	0.0722	0.7661	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0075	0.5
Echinococcus multilocularis	geminin	0.0167	0.1636	0.1551
Brugia malayi	Protein kinase domain containing protein	0.0608	0.6427	0.64
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0186	0.0112
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0355	0.0282
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0075	0.0064
Plasmodium falciparum	ras-related protein Rab-5A	0.0026	0.0101	0.0268
Echinococcus multilocularis	leucine rich repeat serine:threonine protein	0.0608	0.6427	0.639
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0075	0.5
Schistosoma mansoni	hypothetical protein	0.0167	0.1636	0.203
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0311	0.0301
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	0.022	0.2212	1
Loa Loa (eye worm)	STE/STE20/MST protein kinase	0.0937	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0311	0.0277
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0499	0.0527
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0311	0.0212
Plasmodium vivax	serine/threonine-specific protein kinase, putative	0.0329	0.3397	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0206	0.0139
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0075	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0311	0.0212
Entamoeba histolytica	hypothetical protein	0.0035	0.0206	0.0396

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.351	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.128	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.063	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.052	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2006759

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1651055