Detailed information for compound 1324624
Basic information
Technical information
- TDR Targets ID: 1324624
- Name: 2-arsono-5-(4-arsonophenyl)-N-hydroxybenzenea mine oxide
- MW: 447.061 | Formula: C12H11As2NO8
-
H donors: 4
H acceptors: 8
LogP: 0.07
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: [O-][N+](=O)c1cc(ccc1[As](=O)(O)O)c1ccc(cc1)[As](=O)(O)O
- InChi: 1S/C12H11As2NO8/c16-13(17,18)10-4-1-8(2-5-10)9-3-6-11(14(19,20)21)12(7-9)15(22)23/h1-7H,(H2,16,17,18)(H2,19,20,21)
- InChiKey: IYUVWRYTUIZXSW-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [4-(4-arsonophenyl)-2-nitrophenyl]arsonic acid
- [4-(4-arsonophenyl)-2-(hydroxy-oxidoamino)phenyl]arsonic acid
- 2-arsono-5-(4-arsonophenyl)-N-hydroxy-benzeneamine oxide
- [4-(4-arsonophenyl)-2-(hydroxy-oxido-amino)phenyl]arsonic acid
- [4-(4-arsonophenyl)-2-nitro-phenyl]arsonic acid
- 5430-41-1
- NCIStruc2_001013
- ANTINEOPLASTIC-13791
- NSC13791
- NCI60_000859
- NCGC00013170
- NSC-13791
- NCIStruc1_001256
- 4,4'-diarsono-3-(hydroxy(oxido)amino)-1,1'-biphenyl
- NCI13791
- MLS000737443
- SMR000528144
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed), beta | Starlite/ChEMBL | No references |
| Caenorhabditis elegans | Protein MEX-5 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
| Schistosoma mansoni | Thioredoxin glutathione reductase | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | nmda type glutamate receptor | 0.0251 | 0.6448 | 1 |
| Chlamydia trachomatis | arginine ABC transporter substrate-binding protein ArtJ | 0.0045 | 0 | 0.5 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0197 | 0.4755 | 0.7363 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta | 0.0365 | 1 | 1 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0251 | 0.6448 | 1 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0192 | 0.4594 | 1 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0173 | 0.3983 | 0.3978 |
| Echinococcus granulosus | muscleblind protein | 0.018 | 0.4227 | 0.6542 |
| Plasmodium falciparum | thioredoxin reductase | 0.0046 | 0.0008 | 0.5 |
| Trypanosoma brucei | DNA polymerase beta thumb, putative | 0.0051 | 0.0184 | 0.0176 |
| Plasmodium vivax | glutathione reductase, putative | 0.0046 | 0.0008 | 0.5 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.0104 | 0.1841 | 0.4008 |
| Chlamydia trachomatis | glutamine binding protein | 0.0045 | 0 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0059 | 0.042 | 1 |
| Mycobacterium tuberculosis | Probable reductase | 0.0104 | 0.1841 | 0.4008 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0116 | 0.2205 | 1 |
| Echinococcus multilocularis | muscleblind protein | 0.018 | 0.4227 | 0.6542 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.0104 | 0.1841 | 0.4008 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0365 | 1 | 1 |
| Leishmania major | mitochondrial DNA polymerase beta-PAK, putative | 0.0173 | 0.3983 | 0.3978 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0116 | 0.2205 | 0.48 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0197 | 0.4755 | 0.7363 |
| Echinococcus multilocularis | glutamate receptor NMDA | 0.0188 | 0.447 | 0.692 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0365 | 1 | 1 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0063 | 0.0555 | 0.0822 |
| Mycobacterium ulcerans | hypothetical protein | 0.0192 | 0.4594 | 1 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.0104 | 0.1841 | 0.4008 |
| Brugia malayi | Muscleblind-like protein | 0.018 | 0.4227 | 1 |
| Trypanosoma cruzi | DNA polymerase beta thumb, putative | 0.0051 | 0.0184 | 0.0176 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0062 | 0.0535 | 0.0527 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0051 | 0.0184 | 0.0176 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.0104 | 0.1841 | 0.4008 |
| Schistosoma mansoni | glutamate receptor NMDA | 0.0215 | 0.531 | 1 |
| Trypanosoma cruzi | DNA polymerase beta thumb, putative | 0.0051 | 0.0184 | 0.0176 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0046 | 0.0008 | 0.0018 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.0104 | 0.1841 | 0.4008 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.4227 | 1 |
| Plasmodium falciparum | glutathione reductase | 0.0046 | 0.0008 | 0.5 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0046 | 0.0008 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.4227 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0116 | 0.2205 | 0.48 |
| Treponema pallidum | amino acid ABC transporter, periplasmic binding protein (hisJ) | 0.0045 | 0 | 0.5 |
| Echinococcus granulosus | glutamate receptor NMDA | 0.0188 | 0.447 | 0.692 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta-PAK | 0.0173 | 0.3983 | 0.3978 |
| Treponema pallidum | amino acid ABC transporter, periplasmic binding protein | 0.0045 | 0 | 0.5 |
| Echinococcus multilocularis | muscleblind protein 1 | 0.018 | 0.4227 | 0.6542 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0116 | 0.2205 | 0.48 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| EC50 (binding) | = 18.017 um | PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] | ChEMBL. | No reference |
| EC50 (binding) | = 22.762 um | PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] | ChEMBL. | No 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 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 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 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 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 DU-145 Prostate 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 MALME-3M Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.6964 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (binding) | 14.1254 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] | ChEMBL. | No reference |
| Potency (binding) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485290, AID485312, AID504464, AID504474] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 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.
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: CHEMBL1449832
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.