TDR Targets

Basic information

Technical information

TDR Targets ID: 1587574
Name: N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol -2-amine
MW: 296.344 | Formula: C16H12N2O2S
H donors: 1 H acceptors: 1 LogP: 4.3 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)c1csc(n1)Nc1ccc2c(c1)OCO2
InChi: 1S/C16H12N2O2S/c1-2-4-11(5-3-1)13-9-21-16(18-13)17-12-6-7-14-15(8-12)20-10-19-14/h1-9H,10H2,(H,17,18)
InChiKey: VCCSHBSYIOMBBU-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

N-(1,3-benzodioxol-5-yl)-4-phenyl-thiazol-2-amine
N-(1,3-benzodioxol-5-yl)-4-phenyl-2-thiazolamine
1,3-benzodioxol-5-yl-(4-phenylthiazol-2-yl)amine
A1557/0067823
Oprea1_596845
ZINC00051594

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.4884	0.4884
Giardia lamblia	Replication factor C, subunit 1	0.0012	0	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0541	0.0541
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.1501	0.1501
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3652	0.3652
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4884	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4884	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0541	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2212	0.2212
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.1501	0.1501
Onchocerca volvulus		0.0032	0.1501	1
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0012	0	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0541	0.0541
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.4884	1
Onchocerca volvulus	Peroxidasin homolog	0.0032	0.1501	1
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Schistosoma mansoni	peroxidasin	0.0032	0.1501	0.3074
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.4884	0.4884
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3652	0.3652
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4884	1
Schistosoma mansoni	peroxidasin	0.0032	0.1501	0.3074
Plasmodium falciparum	replication factor C subunit 1, putative	0.0012	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.2212	0.2212
Loa Loa (eye worm)	RNA binding protein	0.0076	0.4884	0.4884
Brugia malayi	RNA binding protein	0.0076	0.4884	0.4884
Schistosoma mansoni	hypothetical protein	0.0019	0.0541	0.1108
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0541	0.1108
Schistosoma mansoni	hypothetical protein	0.0019	0.0541	0.1108
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0541	0.1108
Trichomonas vaginalis	replication factor C large subunit, putative	0.0012	0	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0032	0.1501	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Echinococcus granulosus	peroxidasin	0.0032	0.1501	0.3074
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.1501	0.1501
Onchocerca volvulus		0.0032	0.1501	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Echinococcus granulosus	tar DNA binding protein	0.0076	0.4884	1
Brugia malayi	TAR-binding protein	0.0076	0.4884	0.4884
Loa Loa (eye worm)	hypothetical protein	0.006	0.3652	0.3652
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Brugia malayi	hypothetical protein	0.0032	0.1501	0.1501
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Plasmodium vivax	replication factor C subunit 1, putative	0.0012	0	0.5
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0012	0	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.1501	0.1501
Echinococcus multilocularis	peroxidasin	0.0032	0.1501	0.3074
Onchocerca volvulus	Peroxidase homolog	0.0032	0.1501	1
Onchocerca volvulus		0.0032	0.1501	1
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.1501	0.1501
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4884	1
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.0541	0.1108
Brugia malayi	Peroxidasin	0.0032	0.1501	0.1501
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0541	0.0541
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.1501	0.1501
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0541	0.1108
Onchocerca volvulus	Chorion peroxidase homolog	0.0032	0.1501	1
Entamoeba histolytica	hypothetical protein	0.0012	0	0.5
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0012	0	0.5
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0012	0	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.0541	0.1108
Echinococcus granulosus	GPCR family 2	0.0019	0.0541	0.1108
Brugia malayi	Blistered cuticle protein 3	0.0032	0.1501	0.1501
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0012	0	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0541	0.1108
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Chlamydia trachomatis	DNA ligase	0.0012	0	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0032	0.1501	0.1501
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.1501	0.1501
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.4884	0.4884
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4884	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0012	0	0.5
Onchocerca volvulus	Peroxidase homolog	0.0032	0.1501	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1501	0.1501
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3652	0.3652
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.1501	0.1501
Toxoplasma gondii	ATPase, AAA family protein	0.0012	0	0.5
Treponema pallidum	DNA ligase (lig)	0.0012	0	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.2212	0.4529
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0012	0	0.5
Trypanosoma cruzi	FHA domain containing protein, putative	0.0012	0	0.5
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0012	0	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0032	0.1501	1
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.1501	0.1501
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0012	0	0.5
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0541	0.1108

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	67.622 uM	PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR).. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (binding)	= 0.41 uM	Inhibition of COX2 by fluorescence assay	ChEMBL.	22516282
Inhibition (binding)	= 114.2 %	Inhibition of COX2 at 5 uM by fluorescence assay	ChEMBL.	22516282
Potency (functional)	0.5012 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	0.631 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1894768

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 1587574