Detailed information for compound 1888166

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 272.299 | Formula: C15H16N2O3
  • H donors: 1 H acceptors: 1 LogP: 3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COc1ccc(cc1C)C)N/N=C\c1ccco1
  • InChi: 1S/C15H16N2O3/c1-11-5-6-14(12(2)8-11)20-10-15(18)17-16-9-13-4-3-7-19-13/h3-9H,10H2,1-2H3,(H,17,18)/b16-9-
  • InChiKey: YUQQLUGWWQQJEO-SXGWCWSVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.7521 1
Plasmodium falciparum thioredoxin reductase 0.0057 0.1695 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.7521 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.6555 0.8614
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.1695 0.1638
Loa Loa (eye worm) RNA binding protein 0.0076 0.2984 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.0865 0.5
Plasmodium vivax glutathione reductase, putative 0.0057 0.1695 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.1695 0.5
Schistosoma mansoni inositol monophosphatase 0.0045 0.0865 0.0245
Brugia malayi RNA binding protein 0.0076 0.2984 1
Trypanosoma brucei trypanothione reductase 0.0057 0.1695 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2984 0.2508
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2984 0.2508
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0865 0.5
Brugia malayi Inositol-1 0.0045 0.0865 0.2898
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.1695 0.3919
Brugia malayi glutathione reductase 0.0057 0.1695 0.5681
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.1695 0.5681
Loa Loa (eye worm) glutathione reductase 0.0057 0.1695 0.5681
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2984 0.2508
Toxoplasma gondii thioredoxin reductase 0.0057 0.1695 1
Brugia malayi Thioredoxin reductase 0.0057 0.1695 0.5681
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.6555 0.8614
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2984 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2984 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2984 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1901 0.6371
Echinococcus granulosus tar DNA binding protein 0.0076 0.2984 1
Leishmania major trypanothione reductase 0.0057 0.1695 1
Plasmodium falciparum glutathione reductase 0.0057 0.1695 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.6555 0.8614
Schistosoma mansoni inositol monophosphatase 0.0045 0.0865 0.0245
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.0865 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2984 0.2508
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.7521 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2984 0.2508
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0635 0.213
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.1695 0.3919
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0865 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0865 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.7521 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.6555 0.8614
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0865 0.5
Mycobacterium tuberculosis Probable reductase 0.013 0.6555 0.8614
Loa Loa (eye worm) hypothetical protein 0.0041 0.0635 0.213
Loa Loa (eye worm) inositol-1 0.0045 0.0865 0.2898
Loa Loa (eye worm) hypothetical protein 0.006 0.1901 0.6371
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2984 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1901 0.6371
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.6555 0.8614
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.1695 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1901 0.6371
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.6555 0.8614
Brugia malayi TAR-binding protein 0.0076 0.2984 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-cyp2d6 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) = 4.466835922 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
AC50 (functional) = 14.12537545 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) = 39.81071706 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
IC50 (functional) > 79.4 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135] ChEMBL. No reference
IC50 (functional) > 79.4 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126] ChEMBL. No reference
IC50 (functional) > 79.4 uM PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521] ChEMBL. No reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 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) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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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