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

Hover on a compound node to display the structore

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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.