Detailed information for compound 954461

Basic information

Technical information
  • TDR Targets ID: 954461
  • Name: 6-[[7-(3-chlorobenzoyl)-1-benzofuran-5-yl]met hyl]-2H-pyridazin-3-one
  • MW: 364.782 | Formula: C20H13ClN2O3
  • H donors: 1 H acceptors: 2 LogP: 3.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C(=O)c1cc(Cc2ccc(=O)[nH]n2)cc2c1occ2
  • InChi: 1S/C20H13ClN2O3/c21-15-3-1-2-13(11-15)19(25)17-10-12(8-14-6-7-26-20(14)17)9-16-4-5-18(24)23-22-16/h1-8,10-11H,9H2,(H,23,24)
  • InChiKey: VTMXWIGCCDHWKN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[[7-(3-chlorobenzoyl)benzofuran-5-yl]methyl]-2H-pyridazin-3-one
  • 6-[[7-[(3-chlorophenyl)-oxomethyl]-5-benzofuranyl]methyl]-2H-pyridazin-3-one
  • 6-[[7-(3-chlorophenyl)carbonyl-1-benzofuran-5-yl]methyl]-2H-pyridazin-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Human immunodeficiency virus 1 Reverse transcriptase Starlite/ChEMBL 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
Loa Loa (eye worm) CYP4Cod1 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 donovani cytochrome p450-like 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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 congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Loa Loa (eye worm) hypothetical 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative 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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
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
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Loa Loa (eye worm) cytochrome P450 family protein 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
Candida albicans cytochrome P450 556 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 multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 222 aa 22.5 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 245 aa 25.7 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
Candida albicans polyprotein of retrotransposon Tca8 Reverse transcriptase   259 aa 238 aa 26.5 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 208 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0037 0.0284 0.6451
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0045 0.0383 0.0165
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0045 0.0383 0.061
Mycobacterium ulcerans beta-lactamase 0.0037 0.0284 0.0452
Mycobacterium tuberculosis Probable aminotransferase 0.0319 0.3816 0.5898
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0284 0.149
Leishmania major hypothetical protein, conserved 0.0037 0.0284 1
Onchocerca volvulus 0.0037 0.0284 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0284 0.6451
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0284 0.1437
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0045 0.0383 0.028
Echinococcus granulosus Aminotransferase class III 0.0045 0.0383 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0012 0.0268
Loa Loa (eye worm) hypothetical protein 0.0034 0.0242 0.5495
Mycobacterium ulcerans epoxide hydrolase EphA 0.0515 0.6273 1
Onchocerca volvulus 0.0037 0.0284 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0242 0.1215
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0045 0.0383 0.5
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0045 0.0383 0.061
Plasmodium vivax ornithine aminotransferase, putative 0.0045 0.0383 1
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.0383 0.0371
Plasmodium falciparum ornithine aminotransferase 0.0045 0.0383 0.5
Mycobacterium ulcerans hypothetical protein 0.0037 0.0284 0.0452
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0045 0.0383 0.061
Trypanosoma brucei RNA helicase, putative 0.0167 0.1905 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.044 1
Brugia malayi beta-lactamase family protein 0.0037 0.0284 0.6451
Loa Loa (eye worm) beta-lactamase 0.0037 0.0284 0.6451
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0284 0.6451
Echinococcus granulosus ornithine aminotransferase 0.0045 0.0383 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0045 0.0383 0.0165
Onchocerca volvulus 0.0037 0.0284 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.2817 0.423
Mycobacterium ulcerans acetylornithine aminotransferase 0.0045 0.0383 0.061
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0045 0.0383 0.028
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0045 0.0383 1
Mycobacterium ulcerans lipase LipD 0.0037 0.0284 0.0452
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0045 0.0383 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0284 0.6451
Echinococcus multilocularis Aminotransferase class III 0.0045 0.0383 0.0371
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0284 0.0452
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0045 0.0383 0.1959
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0284 0.7333
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.044 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0045 0.0383 0.87
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0012 0.0268
Schistosoma mansoni hypothetical protein 0.0167 0.1905 1
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0045 0.0383 0.0165
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0284 0.1437
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.044 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0319 0.3816 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0319 0.3816 1
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.0383 0.0371
Loa Loa (eye worm) hypothetical protein 0.0037 0.0284 0.6451
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0045 0.0383 0.028
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0284 1
Mycobacterium ulcerans L-lysine aminotransferase 0.0045 0.0383 0.061
Brugia malayi beta-lactamase 0.0037 0.0284 0.6451
Loa Loa (eye worm) hypothetical protein 0.0037 0.0284 0.6451
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0045 0.0383 0.0165
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0012 0.0268
Loa Loa (eye worm) hypothetical protein 0.0016 0.0012 0.0268
Brugia malayi beta-lactamase family protein 0.0037 0.0284 0.6451
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0242 0.5495
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0515 0.6273 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0284 0.0272
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0284 0.0452
Mycobacterium ulcerans hypothetical protein 0.0319 0.3816 0.6084
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0045 0.0383 0.061
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0319 0.3816 0.6084
Loa Loa (eye worm) hypothetical protein 0.0037 0.0284 0.6451
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0319 0.3816 0.5898
Loa Loa (eye worm) hypothetical protein 0.005 0.044 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0284 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0284 0.6451

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 0.6 uM Inhibition of recombinant CYP3A4 ChEMBL. 18632268
IC50 (binding) = 8.2 uM Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay ChEMBL. 18632268

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

1 literature reference was collected for this gene.

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