Detailed information for compound 1367688

Basic information

Technical information
  • TDR Targets ID: 1367688
  • Name: 3-phenyl-N-[3-[4-(phenylmethyl)piperazin-1-yl ]propyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-am ine
  • MW: 427.545 | Formula: C25H29N7
  • H donors: 1 H acceptors: 3 LogP: 3.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CN1CCN(CC1)CCCNc1ccc2n(n1)c(nn2)c1ccccc1
  • InChi: 1S/C25H29N7/c1-3-8-21(9-4-1)20-31-18-16-30(17-19-31)15-7-14-26-23-12-13-24-27-28-25(32(24)29-23)22-10-5-2-6-11-22/h1-6,8-13H,7,14-20H2,(H,26,29)
  • InChiKey: JQOJWONYNBKTTE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-phenyl-N-[3-[4-(phenylmethyl)-1-piperazinyl]propyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-amine
  • 3-[4-(benzyl)piperazin-1-yl]propyl-(3-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-6-yl)amine
  • MLS000118914
  • SMR000095854

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
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
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
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
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
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 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
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
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
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 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica cell division protein kinase 2, putative 0.0063 0.0232 0.0111
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0203 0.0616
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.015 0.0456
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0273 0.2468 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0203 0.0616
Brugia malayi cyclin-dependent kinase 7 homolog 0.0063 0.0232 0.0703
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.015 0.0456
Onchocerca volvulus 0.0117 0.0808 1
Brugia malayi Protein kinase domain containing protein 0.0063 0.0232 0.0703
Echinococcus multilocularis hypothetical protein 0.0061 0.0206 0.0057
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.03 1
Echinococcus multilocularis cyclin dependent kinase 9 0.0063 0.0232 0.0083
Entamoeba histolytica protein kinase domain containing protein 0.0063 0.0232 0.0111
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0117 0.0808 0.2451
Echinococcus granulosus mitogen activated protein kinase 15 0.0063 0.0232 0.0259
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.03 0.0305
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0273 0.2468 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.015 0.0452
Echinococcus granulosus cyclin dependent kinase 9 0.0063 0.0232 0.0259
Loa Loa (eye worm) chitinase I 0.0074 0.0346 0.1043
Echinococcus granulosus serine:threonine protein kinase NLK 0.0063 0.0232 0.0259
Loa Loa (eye worm) haspin protein kinase 0.035 0.3295 0.9924
Loa Loa (eye worm) microfilarial chitinase 0.0072 0.0325 0.098
Echinococcus granulosus dual specificity 0.0273 0.2468 0.7372
Brugia malayi GSG2 0.035 0.3295 1
Trichomonas vaginalis CMGC family protein kinase 0.0273 0.2468 1
Brugia malayi Cell division protein kinase 2 0.0063 0.0232 0.0703
Echinococcus multilocularis dual specificity 0.0273 0.2468 0.2354
Schistosoma mansoni serine/threonine protein kinase 0.0273 0.2468 0.7492
Loa Loa (eye worm) haspin protein kinase 0.0353 0.332 1
Plasmodium falciparum conserved protein, unknown function 0.0117 0.0808 1
Entamoeba histolytica protein kinase, putative 0.0273 0.2468 1
Echinococcus multilocularis dual specificity 0.0273 0.2468 0.2354
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.015 0.0456
Echinococcus granulosus dual specificity 0.0273 0.2468 0.7372
Brugia malayi hypothetical protein 0.035 0.3295 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0808 0.2432
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.03 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0808 0.2432
Trichomonas vaginalis CMGC family protein kinase 0.0273 0.2468 1
Schistosoma mansoni hypothetical protein 0.0061 0.0206 0.0627
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0273 0.2468 0.7492
Entamoeba histolytica chitinase, putative 0.0074 0.0346 0.0618
Echinococcus multilocularis serine:threonine protein kinase NLK 0.0063 0.0232 0.0083
Trichomonas vaginalis CMGC family protein kinase 0.0273 0.2468 1
Onchocerca volvulus Putative endochitinase 0.0083 0.0441 0.2052
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.03 0.091
Loa Loa (eye worm) cuticular endochitinase 0.0074 0.0346 0.1043
Trichomonas vaginalis CMGC family protein kinase 0.0273 0.2468 1
Onchocerca volvulus Putative endochitinase 0.0083 0.0441 0.2052
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0063 0.0232 0.0698
Brugia malayi endochitinase 0.0074 0.0346 0.1051
Schistosoma mansoni protein kinase 0.0063 0.0232 0.0703
Echinococcus granulosus serine:threonine protein kinase haspin 0.035 0.3295 1
Entamoeba histolytica protein kinase domain containing protein 0.0273 0.2468 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0273 0.2468 1
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0117 0.0808 0.0667
Schistosoma mansoni serine/threonine kinase 0.0063 0.0232 0.0703
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.03 0.0476
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0273 0.2468 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0203 0.0612
Echinococcus multilocularis dual specificity 0.0273 0.2468 0.2354
Plasmodium vivax hypothetical protein, conserved 0.0117 0.0808 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.03 0.0152
Onchocerca volvulus Putative endochitinase 0.0083 0.0441 0.2052
Echinococcus multilocularis serine:threonine protein kinase haspin 0.035 0.3295 0.3193
Echinococcus granulosus dual specificity 0.0273 0.2468 0.7372
Giardia lamblia Kinase, CMGC DYRK 0.0273 0.2468 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0231 0.0695
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.03 0.091
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0232 0.0703
Echinococcus granulosus serine:threonine protein kinase haspin 0.035 0.3295 1
Onchocerca volvulus 0.0117 0.0808 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.015 0.0456
Brugia malayi Endochitinase 0.0083 0.0441 0.1338
Schistosoma mansoni hypothetical protein 0.035 0.3295 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.035 0.3295 1
Trichomonas vaginalis CMGC family protein kinase 0.0273 0.2468 1
Schistosoma mansoni hypothetical protein 0.0117 0.0808 0.2451
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.0063 0.0232 0.0083
Echinococcus granulosus Pfam-B_8186 domain containing protein 0.0061 0.0206 0.0179
Leishmania major chitinase 0.0074 0.0346 0.0512
Loa Loa (eye worm) haspin protein kinase 0.035 0.3295 0.9924
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.025 0.0753
Echinococcus multilocularis serine:threonine protein kinase haspin 0.035 0.3295 0.3193
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0273 0.2468 0.7435
Trichomonas vaginalis CMGC family protein kinase 0.0273 0.2468 1
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0117 0.0808 0.209
Echinococcus granulosus Cell division cycle 2 protein kinase 0.0063 0.0232 0.0259
Loa Loa (eye worm) CMGC/CDK/CRK7 protein kinase 0.0063 0.0232 0.0698
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.03 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0203 0.0612
Brugia malayi endochitinase 0.0083 0.0441 0.1338

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 100 uM PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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) 7.9433 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 18.3564 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) 20.5962 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 70.7946 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
Homo sapiens 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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