Detailed information for compound 1343337

Basic information

Technical information
  • TDR Targets ID: 1343337
  • Name: 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl) -2-methoxybenzene
  • MW: 296.277 | Formula: C16H12N2O4
  • H donors: 0 H acceptors: 2 LogP: 5.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O
  • InChi: 1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3
  • InChiKey: QZWKEPYTBWZJJA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-isocyanato-4-(4-isocyanato-3-methoxy-phenyl)-2-methoxy-benzene
  • 91-93-0
  • 4,4'-diisocyanato-3,3'-dimethoxybiphenyl
  • 3,3′-Dimethoxy-4,4′-biphenylene diisocyanate
  • 440027_ALDRICH
  • 1,1'-Biphenyl, 4,4'-diisocyanato-3,3'-dimethoxy-
  • 3,3'-Dimethoxy-4,4'-biphenyl diisocyanate
  • 3,3'-Dimethoxy-4,4'-biphenylene diisocyanate
  • 3,3'-Dimethoxy-4,4'-biphenylylene isocyanate
  • 3,3'-Dimethoxy-4,4'-diphenylyl isocyanate
  • 3,3'-Dimethoxybenzidine-4,4'-diisocyanate
  • 4,4'-Diisocyanato-3,3'-dimethoxy-1,1'-biphenyl
  • DADI
  • Dianisidine diisocyanate
  • Isocyanic acid 3,3'-dimethoxy-4,4'-biphenylene ester
  • Isocyanic acid 3,3'-dimethoxy-4,4'-biphenylylene ester
  • Isocyanic acid, 3,3'-dimethoxy-4,4'-biphenylene ester
  • Isocyanic acid, 3,3'-dimethoxy-4,4'-biphenylylene ester
  • Isocyanic acid, ester with O,O'-dimethoxybiphenyl
  • NCI-C02175
  • NSC5040
  • WLN: OCNR BO1 DR CO1 DNCO
  • 1,1'-Biphenyl, 4,4'-diisocyanato-3,3'-dimethoxy- (9CI)
  • 3,3'-Dimethoxy-4,4'-biphenylylene isocyanic acid ester
  • 3,3'-Dimethoxybenzidine-4,4'-diisocyanate [Diisocyanates]
  • 4-13-00-02837 (Beilstein Handbook Reference)
  • AI3-52494
  • BRN 0928196
  • CCRIS 250
  • Dimethoxybenzidine-4,4'-diisocyanate
  • HSDB 4103
  • NSC 5040
  • NCGC00091609-01
  • NCGC00091609-02

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 1 Starlite/ChEMBL No references
Homo sapiens RAR-related orphan receptor C Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens retinoid X receptor, alpha Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Brugia malayi ecdysteroid receptor retinoid X receptor, alpha 435 aa 352 aa 23.9 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0059 0.0552 0.0552
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0059 0.0552 0.0552
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0059 0.0552 0.1521
Schistosoma mansoni retinoic acid receptor RXR 0.0178 0.4728 0.4728
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0059 0.0552 0.0552
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0059 0.0552 0.0552
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0059 0.0552 0.0552
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0059 0.0552 0.1168
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0059 0.0552 0.1168
Echinococcus multilocularis FTZ F1 alpha 0.0059 0.0552 0.1521
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0059 0.0552 0.0552
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0178 0.4728 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0059 0.0552 0.1521
Echinococcus multilocularis thyroid hormone receptor alpha 0.0059 0.0552 0.1521
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0059 0.0552 0.0552
Brugia malayi ecdysteroid receptor 0.0059 0.0552 0.0552
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0059 0.0552 0.1521
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0059 0.0552 0.0552
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0059 0.0552 0.0552
Schistosoma mansoni steroid hormone receptor ad4bp 0.0059 0.0552 0.0552
Brugia malayi steroid hormone receptor 0.0059 0.0552 0.0552
Loa Loa (eye worm) hypothetical protein 0.0329 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0059 0.0552 0.1168
Onchocerca volvulus 0.0301 0.902 0.8962
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0059 0.0552 0.0552
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0059 0.0552 0.0552
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0329 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0059 0.0552 0.1521
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0059 0.0552 0.0552
Schistosoma mansoni thyroid hormone receptor 0.0059 0.0552 0.0552
Schistosoma mansoni coup transcription factor 0.0059 0.0552 0.0552
Brugia malayi nuclear hormone receptor 0.0059 0.0552 0.0552
Echinococcus multilocularis ecdysone induced protein 78C 0.0059 0.0552 0.1521
Brugia malayi nuclear receptor NHR-88 0.0059 0.0552 0.0552
Schistosoma mansoni RAR-like nuclear receptor 0.0059 0.0552 0.0552
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0329 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0147 0.3631 1
Brugia malayi Nuclear hormone receptor-like 1 0.0059 0.0552 0.0552
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0059 0.0552 0.0552
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0059 0.0552 0.1168
Brugia malayi Steroid receptor seven-up type 2 0.0059 0.0552 0.0552
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0059 0.0552 0.0552
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0329 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0059 0.0552 0.0552
Echinococcus granulosus ecdysone induced protein 78C 0.0059 0.0552 0.1168
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0059 0.0552 0.1521
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0059 0.0552 0.1521
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0059 0.0552 0.0552
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0059 0.0552 0.0552
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0059 0.0552 0.1168
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0059 0.0552 0.0552
Brugia malayi photoreceptor-specific nuclear receptor 0.0059 0.0552 0.0552
Echinococcus granulosus FTZ F1 alpha 0.0059 0.0552 0.1168
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0059 0.0552 0.0552
Loa Loa (eye worm) hypothetical protein 0.0329 1 1
Schistosoma mansoni thyroid hormone receptor 0.0059 0.0552 0.0552
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0059 0.0552 0.1168
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0059 0.0552 0.0552

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.371 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of estrogen receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 8.4416 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 13.2627 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.3332 uM PubChem BioAssay. qHTS assay for small molecule antagonists of the retinoid-related orphan receptor gamma (ROR-gamma) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of retinoid X receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of glucocorticoid receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS assay for small molecule activators of the nuclear factor-kappa B (NF-kB) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.7916 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 27.306 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS assay for small molecule activators of the p53 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor delta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of vitamin D receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of peroxisome proliferator-activated receptor delta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of vitamin D receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS assay for small molecule activators of the p53 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 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 small molecule agonists of estrogen receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of farnesoid X receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of glucocorticoid receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of retinoid X receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS assay for small molecule activators of the nuclear factor-kappa B (NF-kB) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS assay for small molecule agonists of the peroxisome proliferator-activated receptor alpha (PPARalpha) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of estrogen receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of farnesoid X receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS assay for small molecule activators of the rat pregnane X receptor (rPXR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of androgen receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 66.8242 uM PubChem BioAssay. qHTS assay to identify small molecules that stimulate interleukin-8 (IL-8) secretion. (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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