Detailed information for compound 1333172

Basic information

Technical information
  • TDR Targets ID: 1333172
  • Name: (3,4-dimethoxyphenyl)-di(propan-2-yloxy)phosp horylmethanol
  • MW: 332.329 | Formula: C15H25O6P
  • H donors: 1 H acceptors: 2 LogP: 1.96 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C(P(=O)(OC(C)C)OC(C)C)O
  • InChi: 1S/C15H25O6P/c1-10(2)20-22(17,21-11(3)4)15(16)12-7-8-13(18-5)14(9-12)19-6/h7-11,15-16H,1-6H3
  • InChiKey: JFUAQVYYTPUOBL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • diisopropoxyphosphoryl-(3,4-dimethoxyphenyl)methanol
  • (3,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphoryl-methanol
  • CBMicro_003275
  • BIM-0003377.P001
  • MLS000572688
  • SMR000194550
  • diisopropyl [(3,4-dimethoxyphenyl)(hydroxy)methyl]phosphonate
  • STOCK1S-82599

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0013 0.1241 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.1241 0.0461
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0013 0.1241 0.5
Onchocerca volvulus 0.0035 0.4393 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.7886 1
Brugia malayi cytochrome P450 0.0013 0.1241 0.0461
Schistosoma mansoni cytochrome P450 0.0013 0.1241 0.1144
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0013 0.1241 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Loa Loa (eye worm) CYP4Cod1 0.0013 0.1241 0.0434
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.1241 0.0434
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0013 0.1241 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0.1241 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0.1241 0.5
Leishmania major cytochrome p450-like protein 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0013 0.1241 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0013 0.1241 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0634 0.0531
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0013 0.1241 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.1241 0.0434
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0.1241 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0754
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0.1241 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Leishmania major cytochrome p450-like protein 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0.1241 0.5
Brugia malayi Cytochrome P450 family protein 0.0059 0.7886 1
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0013 0.1241 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0013 0.1241 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.1241 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.4678 1
Leishmania major cytochrome p450-like protein 0.0013 0.1241 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Echinococcus granulosus cytochrome P450 2K1 0.0013 0.1241 0.15
Brugia malayi Cytochrome P450 family protein 0.0013 0.1241 0.0461
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0013 0.1241 0.5
Loa Loa (eye worm) cytochrome P450 0.0013 0.1241 0.0434
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4393 0.4972
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0.1241 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619
Schistosoma mansoni hypothetical protein 0.0013 0.1241 0.1144
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0.1241 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8867 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0013 0.1241 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0013 0.1241 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0754
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0013 0.1241 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0013 0.1241 0.5
Mycobacterium leprae putative cytochrome p450 0.0013 0.1241 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0.1241 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.4393 0.4986
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0013 0.1241 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0013 0.1241 0.5
Trypanosoma brucei cytochrome P450, putative 0.0013 0.1241 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.4678 1
Schistosoma mansoni cpg binding protein 0.0035 0.4393 0.4331
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.1241 0.0461
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0.1241 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Mycobacterium leprae Conserved hypothetical protein 0.0013 0.1241 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Echinococcus multilocularis 0.0013 0.1241 0.15
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0.1241 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0013 0.1241 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1

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-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-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.548133892 uM 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) = 7.943282347 uM 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) = 11.22018454 uM 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
Potency (functional) 16.5113 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 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

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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