TDR Targets

Basic information

Technical information

TDR Targets ID: 1389840
Name: [2-[(2,4-dimethylphenyl)amino]-2-oxoethyl] 2- (1,3-benzothiazol-2-yl)benzoate
MW: 416.492 | Formula: C24H20N2O3S
H donors: 1 H acceptors: 3 LogP: 5.53 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(c(c1)C)NC(=O)COC(=O)c1ccccc1c1nc2c(s1)cccc2
InChi: 1S/C24H20N2O3S/c1-15-11-12-19(16(2)13-15)25-22(27)14-29-24(28)18-8-4-3-7-17(18)23-26-20-9-5-6-10-21(20)30-23/h3-13H,14H2,1-2H3,(H,25,27)
InChiKey: IJIXAIRHQVZOGL-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

[2-[(2,4-dimethylphenyl)amino]-2-oxo-ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
2-(1,3-benzothiazol-2-yl)benzoic acid [2-[(2,4-dimethylphenyl)amino]-2-oxoethyl] ester
2-(1,3-benzothiazol-2-yl)benzoic acid [2-[(2,4-dimethylphenyl)amino]-2-keto-ethyl] ester
ZINC03247006
MLS000391633
SMR000260668
T0509-7169

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Loa Loa (eye worm)	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
Echinococcus granulosus	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
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing 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 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
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.04	0.1545	0.619
Brugia malayi	Protein kinase domain containing protein	0.0626	0.2719	0.2719
Loa Loa (eye worm)	phosphatidylinositol 3	0.0178	0.0385	0.0385
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0378	0.1426	0.1426
Trichomonas vaginalis	CMGC family protein kinase	0.0261	0.0819	0.3281
Loa Loa (eye worm)	hypothetical protein	0.0619	0.2683	0.2683
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0261	0.0819	1
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0516	0.2144	0.29
Loa Loa (eye worm)	hypothetical protein	0.1524	0.7394	0.7394
Loa Loa (eye worm)	hypothetical protein	0.0729	0.3258	0.3258
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.1524	0.7394	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0583	0.2496	1
Plasmodium vivax	protein kinase Crk2	0.0261	0.0819	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0583	0.2496	0.918
Echinococcus granulosus	expressed conserved protein	0.0486	0.1989	0.2689
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0261	0.0819	0.0819
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.1524	0.7394	1
Schistosoma mansoni	hypothetical protein	0.0205	0.0525	0.071
Loa Loa (eye worm)	hypothetical protein	0.0205	0.0529	0.0529
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0566	0.2406	0.8849
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0378	0.1426	0.1929
Echinococcus multilocularis	geminin	0.0205	0.0525	0.071
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0195	0.0475	0.1748
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0261	0.0819	0.0819
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0464	0.1876	0.6899
Entamoeba histolytica	cell division protein kinase 2, putative	0.0261	0.0819	0.3011
Loa Loa (eye worm)	hypothetical protein	0.0619	0.2683	0.2683
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0195	0.0475	0.1748
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1097	0.5171	0.6993
Echinococcus granulosus	cyclin dependent kinase 1	0.0261	0.0819	0.1107
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0195	0.0475	0.0643
Brugia malayi	Protein kinase domain containing protein	0.0261	0.0819	0.0819
Entamoeba histolytica	cell division protein kinase 2, putative	0.0261	0.0819	0.3011
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0583	0.2496	0.2496
Entamoeba histolytica	protein kinase, putative	0.0626	0.2719	1
Trypanosoma brucei	cdc2-related kinase 3	0.0261	0.0819	0.3011
Loa Loa (eye worm)	hypothetical protein	0.0729	0.3258	0.3258
Plasmodium falciparum	protein kinase 5	0.0261	0.0819	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0583	0.2496	1
Schistosoma mansoni	hypothetical protein	0.0205	0.0525	0.071
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0783	0.0783
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0626	0.2719	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0195	0.0475	0.0475
Trichomonas vaginalis	CMGC family protein kinase	0.0261	0.0819	0.3281
Entamoeba histolytica	protein kinase, putative	0.0626	0.2719	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0583	0.2496	0.918
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0259	0.0806	0.2964
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0261	0.0819	0.1107
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0626	0.2719	1
Onchocerca volvulus		0.0104	0	0.5
Trypanosoma cruzi	cdc2-related kinase 1	0.0261	0.0819	0.3011
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0195	0.0475	0.1748
Echinococcus multilocularis	expressed conserved protein	0.0486	0.1989	0.2689
Schistosoma mansoni	serine/threonine protein kinase	0.0261	0.0819	0.1107
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1097	0.5171	0.6993
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0261	0.0819	0.0819
Echinococcus granulosus	dual specificity	0.0626	0.2719	0.3677
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0195	0.0475	0.1904
Brugia malayi	hypothetical protein	0.0729	0.3258	0.3258
Echinococcus multilocularis	dual specificity	0.0626	0.2719	0.3677
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0626	0.2719	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0626	0.2719	1
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.1524	0.7394	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0261	0.0819	0.3011
Loa Loa (eye worm)	hypothetical protein	0.0378	0.1426	0.1426
Schistosoma mansoni	hypothetical protein	0.0486	0.1989	0.2689
Loa Loa (eye worm)	phosphatidylinositol 3	0.0978	0.455	0.455
Echinococcus granulosus	geminin	0.0205	0.0525	0.071
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0281	0.0925	1
Schistosoma mansoni	serine/threonine protein kinase	0.0626	0.2719	0.3677
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0378	0.1426	0.1929
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.04	0.1545	0.619
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0178	0.0385	0.1417
Echinococcus granulosus	cyclin dependent kinase 5	0.0261	0.0819	0.1107
Entamoeba histolytica	protein kinase domain containing protein	0.0626	0.2719	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0583	0.2496	1
Entamoeba histolytica	hypothetical protein	0.0464	0.1876	0.6899
Trypanosoma cruzi	cdc2-related kinase 3	0.0261	0.0819	0.3011
Echinococcus multilocularis	cyclin dependent kinase 1	0.0261	0.0819	0.1107
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0195	0.0475	0.1748
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0261	0.0819	0.3011
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0516	0.2144	0.29
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0583	0.2496	0.918
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0195	0.0475	0.1904
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.1097	0.5171	0.6993
Echinococcus multilocularis	cyclin dependent kinase 1	0.0261	0.0819	0.1107
Giardia lamblia	Kinase, CMGC CDK	0.0261	0.0819	0.8854
Loa Loa (eye worm)	hypothetical protein	0.2024	1	1
Entamoeba histolytica	hypothetical protein	0.0626	0.2719	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0195	0.0475	0.1904
Giardia lamblia	Kinase, CMGC CDK	0.0261	0.0819	0.8854
Brugia malayi	cell division control protein 2 homolog	0.0261	0.0819	0.0819
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0514	0.2134	0.2134
Trichomonas vaginalis	CMGC family protein kinase	0.0261	0.0819	0.3281
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0626	0.2719	0.2719
Schistosoma mansoni	serine/threonine protein kinase	0.0261	0.0819	0.1107
Echinococcus multilocularis	cyclin dependent kinase	0.0261	0.0819	0.1107
Trypanosoma cruzi	cdc2-related kinase 1	0.0261	0.0819	0.3011
Echinococcus multilocularis	cyclin dependent kinase 5	0.0261	0.0819	0.1107
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0136	0.017	0.1833
Trypanosoma brucei	cdc2-related kinase 1	0.0261	0.0819	0.3011
Echinococcus granulosus	cyclin dependent kinase	0.0261	0.0819	0.1107
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0261	0.0819	0.3011

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.9953 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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)	11.5821 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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: CHEMBL1527554

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1389840