Detailed information for compound 1445210

Basic information

Technical information
  • TDR Targets ID: 1445210
  • Name: 3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N- (1-phenylethyl)propanamide
  • MW: 381.855 | Formula: C21H20ClN3O2
  • H donors: 1 H acceptors: 2 LogP: 3.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(c1ccccc1)C)CCn1nc(ccc1=O)c1ccc(cc1)Cl
  • InChi: 1S/C21H20ClN3O2/c1-15(16-5-3-2-4-6-16)23-20(26)13-14-25-21(27)12-11-19(24-25)17-7-9-18(22)10-8-17/h2-12,15H,13-14H2,1H3,(H,23,26)
  • InChiKey: BMRSXHXOMHQGPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-(4-chlorophenyl)-6-oxo-pyridazin-1-yl]-N-(1-phenylethyl)propanamide
  • 3-[3-(4-chlorophenyl)-6-oxo-1-pyridazinyl]-N-(1-phenylethyl)propanamide
  • 3-[3-(4-chlorophenyl)-6-keto-pyridazin-1-yl]-N-(1-phenylethyl)propionamide
  • 3-[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]-N-(1-phenylethyl)propanamide
  • MLS000689513
  • SMR000311551
  • EU-0097870

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0225 0.1602 0.0578
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0225 0.1602 0.1602
Trypanosoma cruzi fatty acid desaturase, putative 0.1075 1 1
Leishmania major fatty acid desaturase, putative 0.0225 0.1602 0.0578
Schistosoma mansoni fatty acid desaturase 0.0225 0.1602 0.5
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0225 0.1602 0.1602
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0225 0.1602 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0851 0.7781 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0225 0.1602 0.1602
Leishmania major delta-4 fatty acid desaturase 0.0225 0.1602 0.0578
Onchocerca volvulus 0.1075 1 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0225 0.1602 1
Leishmania major fatty acid desaturase, putative 0.0225 0.1602 0.0578
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0225 0.1602 1
Leishmania major delta-6 fatty acid desaturase 0.0225 0.1602 0.0578
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0225 0.1602 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0225 0.1602 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0225 0.1602 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0225 0.1602 0.0578
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0225 0.1602 0.0578
Trypanosoma brucei fatty acid desaturase, putative 0.1075 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.905 1
Onchocerca volvulus 0.1075 1 1
Leishmania major fatty-acid desaturase, putative 0.1075 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0851 0.7781 0.7781
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2984 0.2984
Brugia malayi acyl-CoA desaturase 0.0851 0.7781 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0225 0.1602 0.0578
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2984 0.2984
Mycobacterium ulcerans hypothetical protein 0.0225 0.1602 1
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0225 0.1602 0.1602
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.2984 0.2128
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0851 0.7781 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0225 0.1602 1
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0225 0.1602 0.0578
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1087 0.1087
Echinococcus granulosus Fatty acid desaturase type 1 0.0225 0.1602 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0225 0.1602 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.2984 0.2128
Plasmodium falciparum stearoyl-CoA desaturase 0.0851 0.7781 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0225 0.1602 0.5
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0225 0.1602 0.1602
Trypanosoma cruzi fatty acid desaturase, putative 0.0225 0.1602 0.1602
Leishmania major delta-5 fatty acid desaturase 0.0225 0.1602 0.0578
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0225 0.1602 0.0578
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0225 0.1602 0.0578
Mycobacterium ulcerans hypothetical protein 0.0225 0.1602 1
Leishmania major delta-12 fatty acid desaturase 0.0225 0.1602 0.0578
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0225 0.1602 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0851 0.7781 0.7781
Trypanosoma brucei delta-4 fatty acid desaturase 0.0225 0.1602 0.0578

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0033 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) 2.8184 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.1962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 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) 100 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) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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