Detailed information for compound 1621802

Basic information

Technical information
  • TDR Targets ID: 1621802
  • Name: 3-amino-2-(3-carboxyphenyl)-N-hydroxy-4-(4-me thoxyphenyl)-1-oxoisoquinolin-7-amine oxide
  • MW: 431.398 | Formula: C23H17N3O6
  • H donors: 2 H acceptors: 5 LogP: 3.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1c(N)n(c2cccc(c2)C(=O)O)c(=O)c2c1ccc(c2)[N+](=O)[O-]
  • InChi: 1S/C23H17N3O6/c1-32-17-8-5-13(6-9-17)20-18-10-7-16(26(30)31)12-19(18)22(27)25(21(20)24)15-4-2-3-14(11-15)23(28)29/h2-12H,24H2,1H3,(H,28,29)
  • InChiKey: KRUIPIICEHGIGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-amino-4-(4-methoxyphenyl)-7-nitro-1-oxoisoquinolin-2-yl]benzoic acid
  • 3-amino-2-(3-carboxyphenyl)-N-hydroxy-4-(4-methoxyphenyl)-1-oxo-isoquinolin-7-amine oxide
  • 3-[3-amino-4-(4-methoxyphenyl)-7-nitro-1-oxo-2-isoquinolyl]benzoic acid
  • 3-amino-2-(3-carboxyphenyl)-N-hydroxy-4-(4-methoxyphenyl)-1-oxo-7-isoquinolinamine oxide
  • 3-amino-2-(3-carboxyphenyl)-N-hydroxy-1-keto-4-(4-methoxyphenyl)isoquinolin-7-amine oxide
  • 3-[3-amino-1-keto-4-(4-methoxyphenyl)-7-nitro-2-isoquinolyl]benzoic acid
  • 3-[3-amino-4-(4-methoxyphenyl)-7-nitro-1-oxo-isoquinolin-2-yl]benzoic acid
  • NCI60_033303
  • 3-(3-Amino-7-(hydroxy(oxido)amino)-4-(4-methoxyphenyl)-1-oxo-2(1H)-isoquinolinyl)benzoic acid
  • AIDS-161453
  • AIDS161453
  • NSC693024

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
Onchocerca volvulus Fatty acid synthase homolog 0.036 0.9532 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0057 0.0635 0.0225
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.005 0.0448 0.076
Mycobacterium ulcerans thioesterase TesA 0.0166 0.3857 0.4731
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0231 0.5753 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0197 0.4758 0.6003
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0161 0.3691 0.4531
Entamoeba histolytica PH domain containing protein kinase, putative 0.0039 0.0114 0.0178
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0194 0.4653 0.5859
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0197 0.4758 0.5982
Brugia malayi Methyltransferase-like protein 4 0.006 0.0742 0.0308
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.005 0.0448 0.0779
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0035 0.0011 0.002
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.021 0.5122 0.6505
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0035 0.0011 0.002
Mycobacterium ulcerans polyketide synthase Pks9 0.013 0.2775 0.323
Entamoeba histolytica protein kinase, putative 0.0057 0.0635 0.1085
Echinococcus granulosus serine/threonine protein kinase 0.0039 0.0114 0.0198
Mycobacterium tuberculosis Polyketide synthase Pks12 0.021 0.5122 0.6505
Echinococcus multilocularis rac serine:threonine kinase 0.0039 0.0114 0.0198
Mycobacterium ulcerans polyketide synthase 0.0197 0.4758 0.5982
Mycobacterium ulcerans polyketide synthase MbtD 0.0061 0.0779 0.0459
Loa Loa (eye worm) transcriptional regulator 0.0231 0.5753 0.6399
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.005 0.0448 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.013 0.2775 0.323
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0144 0.3184 0.3831
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0066 0.0916 0.07
Toxoplasma gondii AGC kinase 0.0053 0.0532 0.0181
Brugia malayi transcriptional regulator, Sir2 family protein 0.0231 0.5753 0.5554
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0048 0.0841
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.021 0.5122 0.6486
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0187 0.4448 0.5576
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0231 0.5753 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0197 0.4758 0.6003
Mycobacterium leprae Polyketide synthase Pks13 0.0296 0.7653 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.021 0.5122 0.6486
Entamoeba histolytica protein kinase, putative 0.0057 0.0635 0.1085
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.005 0.0448 0.0779
Trichomonas vaginalis conserved hypothetical protein 0.006 0.0742 0.021
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0061 0.0779 0.051
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0197 0.4758 0.4512
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0114 0.2307 0.262
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0081 0.1346 0.1293
Trypanosoma brucei rac serine-threonine kinase, putative 0.0057 0.0635 0.0352
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.005 0.0448 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.005 0.0448 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0197 0.4758 0.5982
Mycobacterium leprae Probable polyketide synthase Pks1 0.021 0.5122 0.6296
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.013 0.2775 0.2864
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0197 0.4758 0.6003
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0158 0.3614 0.4394
Loa Loa (eye worm) acyl carrier protein 0.0092 0.1671 0.1475
Trypanosoma cruzi Protein kinase B 0.0039 0.0114 0.0178
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.005 0.0448 0.076
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0166 0.3857 0.4446
Loa Loa (eye worm) hypothetical protein 0.0109 0.2184 0.2094
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0101 0.1937 0.3186
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0063 0.0818 0.0564
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0231 0.5753 1
Loa Loa (eye worm) hypothetical protein 0.0333 0.8738 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0231 0.5753 1
Giardia lamblia Methyltransferase like 2 0.006 0.0742 0.1273
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0197 0.4758 0.5765
Entamoeba histolytica PH domain containing protein kinase, putative 0.0039 0.0114 0.0178
Schistosoma mansoni chromatin regulatory protein sir2 0.0231 0.5753 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0231 0.5753 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0158 0.3614 0.4091
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0187 0.4448 0.4825
Toxoplasma gondii type I fatty acid synthase, putative 0.0142 0.3146 0.5772
Leishmania major hypothetical protein, conserved 0.006 0.0742 0.0555
Schistosoma mansoni methyltransferase-related 0.006 0.0742 0.1114
Mycobacterium ulcerans Type I modular polyketide synthase 0.0197 0.4758 0.5982
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.021 0.5122 0.6296
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0296 0.7653 1
Loa Loa (eye worm) fatty acid synthase 0.0197 0.4755 0.5195
Giardia lamblia Hypothetical protein 0.0231 0.5753 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0231 0.5753 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0197 0.4758 0.5982
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.021 0.5122 0.6505
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0037 0.0048 0.0841
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.021 0.5122 0.6296
Mycobacterium tuberculosis Hypothetical protein 0.006 0.0742 0.046
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0231 0.5753 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0231 0.5753 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0053 0.0532 0.0088
Mycobacterium tuberculosis Conserved protein 0.006 0.0742 0.046
Toxoplasma gondii type I fatty acid synthase, putative 0.021 0.5122 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0197 0.4758 0.5765
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.005 0.0448 0.0593
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.013 0.2776 0.4982
Entamoeba histolytica protein kinase, putative 0.0053 0.0532 0.0907
Echinococcus granulosus serine threonine protein kinase nrc 0.0035 0.0011 0.002
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.005 0.0448 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0231 0.5753 1
Echinococcus granulosus chromatin regulatory protein sir2 0.0231 0.5753 1
Onchocerca volvulus 0.0348 0.9168 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0158 0.3614 0.4394
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0296 0.7653 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0194 0.4653 0.5859
Brugia malayi Protein kinase domain containing protein 0.0057 0.0635 0.0195
Mycobacterium ulcerans fatty acid synthase Fas 0.0063 0.0818 0.0513
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0053 0.0532 0.0102
Brugia malayi AMP-binding enzyme family protein 0.0187 0.4448 0.4188
Mycobacterium ulcerans thioesterase 0.0166 0.3857 0.4731
Leishmania major silent information regulator 2, putative 0.0231 0.5753 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0166 0.3857 0.4759
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0231 0.5753 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0039 0.0114 0.0178
Echinococcus multilocularis chromatin regulatory protein sir2 0.0231 0.5753 1
Brugia malayi AMP-binding enzyme family protein 0.0061 0.0779 0.0346
Mycobacterium ulcerans polyketide synthase Pks13 0.0296 0.7653 1
Mycobacterium ulcerans polyketide synthase 0.021 0.5122 0.6486
Schistosoma mansoni chromatin regulatory protein sir2 0.0231 0.5753 1

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 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 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 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 DU-145 Prostate 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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