Detailed information for compound 1333614

Basic information

Technical information
  • TDR Targets ID: 1333614
  • Name: 3-[(4-chlorophenyl)methyl]-2,4-dihydroisochro meno[3,4-f][1,3]benzoxazin-6-one
  • MW: 377.82 | Formula: C22H16ClNO3
  • H donors: 0 H acceptors: 1 LogP: 4.84 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
  • InChi: 1S/C22H16ClNO3/c23-15-7-5-14(6-8-15)11-24-12-19-20(26-13-24)10-9-17-16-3-1-2-4-18(16)22(25)27-21(17)19/h1-10H,11-13H2
  • InChiKey: DURAYQOKZKMROQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(4-chlorobenzyl)-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
  • ST5327612
  • D144-0140
  • NCGC00116366-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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 tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0153 0.0465
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0805 0.17 0.17
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0003 0.0007
Loa Loa (eye worm) hypothetical protein 0.0177 0.0314 0.0473
Plasmodium vivax SET domain protein, putative 0.0036 0.0003 0.1161
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.0414 0.1255
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.003 0.0046
Plasmodium falciparum glutathione reductase 0.0046 0.0024 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.0003 0.0004
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0024 0.0073
Loa Loa (eye worm) hypothetical protein 0.1255 0.2695 0.4068
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0003 0.0007
Toxoplasma gondii thioredoxin reductase 0.0046 0.0024 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0003 0.0004
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0003 0.0003
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0153 0.0465
Onchocerca volvulus Matrix metalloproteinase homolog 0.2784 0.607 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.1255 0.2695 0.4068
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0179 0.0542
Loa Loa (eye worm) glutathione reductase 0.0046 0.0024 0.0036
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.1763 0.4576
Onchocerca volvulus 0.1255 0.2695 0.4439
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0177 0.0314 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.003 0.0046
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0153 0.0465
Brugia malayi Matrixin family protein 0.1255 0.2695 0.4068
Loa Loa (eye worm) hypothetical protein 0.1529 0.3299 0.498
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0003 0.0007
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0003 0.0003
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0153 0.0465
Loa Loa (eye worm) matrixin family protein 0.2784 0.607 0.9163
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0516 0.1062 0.2755
Onchocerca volvulus Matrilysin homolog 0.2784 0.607 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0179 0.0542
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0003 0.0007
Brugia malayi Matrixin family protein 0.1255 0.2695 0.4068
Brugia malayi Thioredoxin reductase 0.0046 0.0024 0.0036
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.4564 1 1
Brugia malayi Matrixin family protein 0.1255 0.2695 0.4068
Schistosoma mansoni hypothetical protein 0.178 0.3853 1
Brugia malayi Pre-SET motif family protein 0.0251 0.0478 0.0722
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.003 0.0046
Onchocerca volvulus 0.0036 0.0003 0.0005
Leishmania major trypanothione reductase 0.0046 0.0024 0.0767
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.1529 0.3299 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0179 0.0542
Mycobacterium tuberculosis Probable reductase 0.0104 0.0153 0.0465
Plasmodium falciparum thioredoxin reductase 0.0046 0.0024 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0024 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0153 0.0465
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0555 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0024 0.0036
Plasmodium vivax glutathione reductase, putative 0.0046 0.0024 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0003 0.1161
Brugia malayi glutathione reductase 0.0046 0.0024 0.0036
Onchocerca volvulus Matrilysin homolog 0.1255 0.2695 0.4439
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.1763 0.1763
Brugia malayi Matrixin family protein 0.1255 0.2695 0.4068
Loa Loa (eye worm) matrix metalloproteinase 0.1255 0.2695 0.4068
Trypanosoma brucei C-8 sterol isomerase, putative 0.0177 0.0314 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0104 0.0153 0.0465
Mycobacterium leprae PROBABLE HYDROLASE 0.1529 0.3299 1
Loa Loa (eye worm) hypothetical protein 0.1255 0.2695 0.4068
Brugia malayi Hemopexin family protein 0.178 0.3853 0.5816
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0049 0.003 0.0046
Loa Loa (eye worm) matrixin family protein 0.3035 0.6624 1
Onchocerca volvulus 0.0286 0.0555 0.0914
Echinococcus granulosus microtubule associated protein 2 0.0833 0.1763 0.1763
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1529 0.3299 0.498
Leishmania major C-8 sterol isomerase-like protein 0.0177 0.0314 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0024 0.0024
Trypanosoma brucei trypanothione reductase 0.0046 0.0024 0.0767
Brugia malayi Matrixin family protein 0.3035 0.6624 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0179 0.0542
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0177 0.0314 0.0473
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0478 0.0722
Mycobacterium ulcerans hydrolase 0.1529 0.3299 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1255 0.2695 0.6994
Onchocerca volvulus 0.178 0.3853 0.6347
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0024 0.0767

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 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 (binding) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (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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