Detailed information for compound 1627629

Basic information

Technical information
  • TDR Targets ID: 1627629
  • Name: 3-(1,3-benzothiazol-2-yl)-2-oxo-N-[3-(trifluo romethyl)phenyl]propanamide
  • MW: 364.342 | Formula: C17H11F3N2O2S
  • H donors: 1 H acceptors: 3 LogP: 3.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)Nc1cccc(c1)C(F)(F)F)Cc1nc2c(s1)cccc2
  • InChi: 1S/C17H11F3N2O2S/c18-17(19,20)10-4-3-5-11(8-10)21-16(24)13(23)9-15-22-12-6-1-2-7-14(12)25-15/h1-8H,9H2,(H,21,24)
  • InChiKey: GQAUMDQDRZXYCL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(1,3-benzothiazol-2-yl)-2-keto-N-[3-(trifluoromethyl)phenyl]propionamide
  • AIDS-131308
  • AIDS131308
  • NSC623057
  • NCI60_006853
  • 3-(1,3-Benzothiazol-2-yl)-2-oxo-N-(3-(trifluoromethyl)phenyl)propanamide

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0021 0.0039 0.0036
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0297 0.1694
Echinococcus multilocularis sodium calcium exchanger 0.3489 1 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0003 0.0009
Echinococcus granulosus dnaJ subfamily B 0.0479 0.1355 0.1352
Trichomonas vaginalis phosphofructokinase, putative 0.0127 0.0345 0.1968
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0004 0.0001
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0297 0.1694
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0034 0.0079 0.2202
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0008 0.0003 0.0094
Toxoplasma gondii 6-phosphofructokinase 0.0034 0.0079 0.3281
Loa Loa (eye worm) 6-phosphofructokinase 0.0127 0.0345 0.0342
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0.006 0.0658
Loa Loa (eye worm) hypothetical protein 0.0021 0.0039 0.0036
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.006 0.1646
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.0036 0.1047
Loa Loa (eye worm) hypothetical protein 0.0028 0.006 0.0056
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.0163 0.6949
Plasmodium vivax cation/H+ antiporter, putative 0.0088 0.0233 1
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0088 0.0233 0.023
Toxoplasma gondii manganese resistance 1 protein, putative 0.0088 0.0233 1
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0088 0.0233 0.6743
Schistosoma mansoni 6-phosphofructokinase 0.0127 0.0345 0.0342
Entamoeba histolytica phosphofructokinase, putative 0.0127 0.0345 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.0036 0.1047
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.0036 0.1047
Loa Loa (eye worm) phosphofructokinase 0.0127 0.0345 0.0342
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0021 0.0039 0.0422
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.001 0.0006
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0079 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0127 0.0345 1
Loa Loa (eye worm) solute carrier family 8 0.3489 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0039 0.0036
Mycobacterium ulcerans 6-phosphofructokinase 0.0127 0.0345 0.3995
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0088 0.0233 0.7804
Entamoeba histolytica acyl-coA synthetase, putative 0.0028 0.006 0.1646
Echinococcus multilocularis cpg binding protein 0.0036 0.0082 0.0079
Loa Loa (eye worm) 6-phosphofructokinase 0.0127 0.0345 0.0342
Trichomonas vaginalis phosphofructokinase, putative 0.0127 0.0345 0.1968
Brugia malayi glutaminase DH11.1 0.0306 0.0859 0.2148
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0039 0.1141
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0003 0.0009
Loa Loa (eye worm) histone methyltransferase 0.001 0.001 0.0006
Entamoeba histolytica serine/threonine protein kinase, putative 0.0111 0.0297 0.8601
Loa Loa (eye worm) hypothetical protein 0.0088 0.0233 0.023
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.006 0.0658
Plasmodium vivax acyl-CoA synthetase, putative 0.0021 0.0039 0.1575
Brugia malayi Sodium/calcium exchanger protein 0.1396 0.3988 1
Trichomonas vaginalis conserved hypothetical protein 0.0088 0.0233 0.1324
Schistosoma mansoni glutaminase 0.0306 0.0859 0.0856
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0088 0.0233 0.023
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0079 1
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0088 0.0233 0.6712
Schistosoma mansoni hypothetical protein 0.0088 0.0233 0.023
Treponema pallidum hypothetical protein 0.0088 0.0233 0.5784
Schistosoma mansoni na/ca exchanger 0.0088 0.0233 0.023
Leishmania major ATP-dependent phosphofructokinase 0.0127 0.0345 1
Trichomonas vaginalis phosphofructokinase, putative 0.0127 0.0345 0.1968
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0297 0.1694
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0079 0.044
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0034 0.0079 0.044
Mycobacterium ulcerans hypothetical protein 0.0028 0.006 0.0658
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.0137 0.0775
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0088 0.0233 0.023
Trichomonas vaginalis phosphofructokinase, putative 0.0127 0.0345 0.1968
Schistosoma mansoni cpg binding protein 0.0036 0.0082 0.0079
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0088 0.0233 0.0576
Loa Loa (eye worm) glutaminase 2 0.0306 0.0859 0.0856
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.0297 0.0294
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.006 0.1646
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0297 0.1694
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0079 0.044
Loa Loa (eye worm) hypothetical protein 0.0088 0.0233 0.023
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0079 0.3281
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0003 0.0094
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.006 0.1646
Onchocerca volvulus 0.0028 0.006 0.1914
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0004 0.0001
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0127 0.0345 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0004 0.0001
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0615 0.1747 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0297 0.1694
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0008 0.0003 0.0094
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0088 0.0233 0.023
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0004 0.0001
Brugia malayi phosphofructokinase 0.0127 0.0345 0.0858
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0088 0.0233 0.023
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0127 0.0345 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0003 0.0094
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0076 0.0073
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.0036 0.1047
Onchocerca volvulus 0.0034 0.0076 0.2487
Trichomonas vaginalis conserved hypothetical protein 0.0088 0.0233 0.1324
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0079 0.044
Schistosoma mansoni cpg binding protein 0.0036 0.0082 0.0079
Schistosoma mansoni kinase 0.0056 0.0141 0.0138
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0008 0.0003 0.0094
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0003 0.0094
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0.006 0.0658
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.006 0.0658
Echinococcus multilocularis dnaJ subfamily B 0.0479 0.1355 0.1352
Brugia malayi AMP-binding enzyme family protein 0.0028 0.006 0.0141
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0079 0.044
Echinococcus granulosus 6 phosphofructokinase 0.0127 0.0345 0.0342
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0127 0.0345 1
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0008 0.0003 0.0094
Trichomonas vaginalis conserved hypothetical protein 0.0088 0.0233 0.1324
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.006 0.0658
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0004 0.0001
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0297 0.1694
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.006 0.1646
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0088 0.0233 0.023
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0079 0.044
Schistosoma mansoni hypothetical protein 0.0479 0.1355 0.1352
Brugia malayi 6-phosphofructokinase 0.0127 0.0345 0.0858
Loa Loa (eye worm) hypothetical protein 0.0028 0.006 0.0056
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0008 0.0003 0.0094
Trichomonas vaginalis glutaminase, putative 0.0306 0.0859 0.4913
Schistosoma mansoni cpg binding protein 0.0034 0.0076 0.0073
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0127 0.0345 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0111 0.0297 0.0294
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0088 0.0233 0.0576
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.001 0.0006
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0111 0.0297 0.8601
Mycobacterium ulcerans glutaminase 0.0306 0.0859 1
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0034 0.0079 0.3281
Schistosoma mansoni 6-phosphofructokinase 0.0127 0.0345 0.0342
Loa Loa (eye worm) hypothetical protein 0.0088 0.0233 0.023
Echinococcus multilocularis 6 phosphofructokinase 0.0127 0.0345 0.0342
Brugia malayi serine/threonine-protein kinase plk-2 0.0111 0.0297 0.0738
Echinococcus granulosus cpg binding protein 0.0036 0.0082 0.0079
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0079 0.3281
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0111 0.0297 0.0294
Entamoeba histolytica phosphofructokinase, putative 0.0127 0.0345 1
Brugia malayi 6-phosphofructokinase 0.0127 0.0345 0.0858
Toxoplasma gondii phosphofructokinase PFKII 0.0034 0.0079 0.3281
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0088 0.0233 0.023
Plasmodium falciparum cation/H+ antiporter 0.0088 0.0233 1
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.0297 0.1694
Loa Loa (eye worm) hypothetical protein 0.0021 0.0039 0.0036
Loa Loa (eye worm) glutaminase 0.0306 0.0859 0.0856
Brugia malayi AMP-binding enzyme family protein 0.0028 0.006 0.0141
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.0297 0.8601
Loa Loa (eye worm) hypothetical protein 0.0021 0.0039 0.0036
Onchocerca volvulus Serine\/threonine kinase homolog 0.0111 0.0297 1
Brugia malayi CXXC zinc finger family protein 0.0034 0.0076 0.0184
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.006 0.1646
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0.006 0.0658
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0009 0.0015
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0.006 0.1725
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.006 0.1646
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.0297 0.8601
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0079 0.044
Brugia malayi AMP-binding enzyme family protein 0.0028 0.006 0.0141
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0008 0.0003 0.0094
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.006 0.1646
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0088 0.0233 0.6712
Loa Loa (eye worm) hypothetical protein 0.0028 0.006 0.0056
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0.006 0.0658
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0008 0.0003 0.0094
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.0039 0.1575
Schistosoma mansoni sodium/calcium exchanger 0.3489 1 1
Trypanosoma brucei polo-like protein kinase 0.0111 0.0297 0.8601
Entamoeba histolytica phosphofructokinase, putative 0.0127 0.0345 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0003 0.0094
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.0137 0.0775
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0079 0.3281
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.0185 0.0181
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0615 0.1747 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.006 0.1725
Giardia lamblia Kinase, PLK 0.0111 0.0297 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0079 0.3281
Loa Loa (eye worm) hypothetical protein 0.1396 0.3988 0.3986
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0111 0.0297 0.0294

Activities

Activity type Activity value Assay description Source 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 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 UO-31 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 HOP-92 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 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 SF-539 Central Nervous System 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

Bibliographic References

No literature references available for this target.

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