Detailed information for compound 1541082

Basic information

Technical information
  • TDR Targets ID: 1541082
  • Name: N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimeth yl-7-oxo-2-phenylpyrazolo[4,3-d]pyridazin-6-y l)propanamide
  • MW: 461.513 | Formula: C25H27N5O4
  • H donors: 1 H acceptors: 3 LogP: 3.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)CNC(=O)C(n1nc(C)c2c(c1=O)nn(c2C)c1ccccc1)C)OC
  • InChi: 1S/C25H27N5O4/c1-15-22-16(2)29(19-9-7-6-8-10-19)28-23(22)25(32)30(27-15)17(3)24(31)26-14-18-13-20(33-4)11-12-21(18)34-5/h6-13,17H,14H2,1-5H3,(H,26,31)
  • InChiKey: FXCLZGKSROZKFE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)propanamide
  • N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenyl-6-pyrazolo[4,3-d]pyridazinyl)propanamide
  • N-(2,5-dimethoxybenzyl)-2-(7-keto-3,4-dimethyl-2-phenyl-pyrazolo[4,3-d]pyridazin-6-yl)propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni amidase 0.0109 0.5058 0.5058
Brugia malayi RNA binding protein 0.0062 0.2581 0.3343
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0013 0.0064 0.5
Echinococcus granulosus tar DNA binding protein 0.0062 0.2581 0.2581
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0016 0.0192 0.087
Loa Loa (eye worm) hypothetical protein 0.0017 0.0248 0.0321
Loa Loa (eye worm) jmjC domain-containing protein 0.0016 0.0192 0.0249
Loa Loa (eye worm) TAR-binding protein 0.0062 0.2581 0.3343
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0109 0.5058 0.5058
Loa Loa (eye worm) hypothetical protein 0.0016 0.0192 0.0249
Plasmodium falciparum JmjC domain-containing protein, putative 0.0016 0.0192 0.0168
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0255 0.033
Brugia malayi jmjC domain containing protein 0.0016 0.0192 0.0249
Brugia malayi jmjC domain containing protein 0.0016 0.0192 0.0249
Loa Loa (eye worm) hypothetical protein 0.0016 0.0205 0.0265
Echinococcus multilocularis Ankyrin 0.0017 0.0255 0.0255
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.243 0.3147
Schistosoma mansoni fatty-acid amide hydrolase 0.0013 0.0064 0.0064
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2581 0.2581
Echinococcus multilocularis phd:f box containing protein 0.0016 0.0192 0.0192
Echinococcus granulosus nuclear factor of activated T cells 5 0.0086 0.383 0.383
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0013 0.0064 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0248 0.0321
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0042 0.1541 0.1996
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0042 0.1541 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0042 0.1541 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0058 0.241 0.3121
Loa Loa (eye worm) norepinephrine transporter 0.0058 0.241 0.3121
Brugia malayi jmjC domain containing protein 0.0016 0.0192 0.0249
Schistosoma mansoni protein phosphatase 2C 0.0016 0.0192 0.0192
Schistosoma mansoni voltage-gated potassium channel 0.0016 0.0205 0.0205
Echinococcus granulosus voltage gated potassium channel 0.0016 0.0205 0.0205
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0016 0.0205 0.0205
Mycobacterium ulcerans peptide amidase, GatA 0.0013 0.0064 0.5
Echinococcus granulosus Ankyrin 0.0017 0.0255 0.0255
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0016 0.0192 0.087
Schistosoma mansoni phd/f-box containing protein 0.0016 0.0192 0.0192
Echinococcus multilocularis JmjC domain containing protein 4 0.0016 0.0192 0.0192
Schistosoma mansoni phosphatidylserine receptor 0.0016 0.0192 0.0192
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.2581 0.3343
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0042 0.1541 1
Echinococcus multilocularis serotonin transporter 0.0058 0.241 0.241
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0042 0.1541 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0058 0.241 0.241
Schistosoma mansoni jumonji domain containing protein 0.0016 0.0192 0.0192
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.1541 1
Echinococcus granulosus death domain containing protein 0.0017 0.0248 0.0248
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0161 0.7721 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2581 0.2581
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.243 0.243
Brugia malayi Amidase family protein 0.0013 0.0064 0.0082
Echinococcus multilocularis jumonji domain containing 1A 0.0016 0.0192 0.0192
Brugia malayi TAR-binding protein 0.0062 0.2581 0.3343
Toxoplasma gondii hypothetical protein 0.0119 0.5558 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0161 0.7721 0.7721
Mycobacterium ulcerans amidase 0.0013 0.0064 0.5
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0016 0.0192 0.087
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0046 0.1788 0.1788
Mycobacterium ulcerans amidase 0.0013 0.0064 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0046 0.1788 0.1788
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0013 0.0064 0.0064
Brugia malayi Amidase family protein 0.0013 0.0064 0.0082
Echinococcus granulosus serotonin transporter 0.0058 0.241 0.241
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.1461 0.1893
Brugia malayi Uncoordinated protein 44 0.0017 0.0248 0.0321
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0013 0.0064 0.5
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0013 0.0064 0.5
Giardia lamblia Rab geranylgeranyltransferase 0.0161 0.7721 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0013 0.0064 0.0064
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0013 0.0064 0.0064
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2581 0.2581
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0058 0.241 0.241
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.243 0.243
Schistosoma mansoni voltage-gated potassium channel 0.0016 0.0205 0.0205
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1541 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0161 0.7721 1
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0042 0.1541 0.193
Echinococcus granulosus JmjC domain containing protein 4 0.0016 0.0192 0.0192
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0161 0.7721 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0161 0.7721 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0086 0.383 0.383
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0042 0.1541 0.193
Schistosoma mansoni netrin receptor unc5 0.0017 0.0248 0.0248
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0013 0.0064 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0109 0.5058 0.5058
Echinococcus granulosus fatty acid amide hydrolase 1 0.0109 0.5058 0.5058
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0013 0.0064 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2581 0.2581
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0013 0.0064 0.5
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0016 0.0192 0.0192
Mycobacterium ulcerans amidase 0.0013 0.0064 0.5
Schistosoma mansoni ankyrin 23/unc44 0.0017 0.0248 0.0248
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0042 0.1541 0.1996
Brugia malayi Protein kinase domain containing protein 0.0017 0.0248 0.0321
Mycobacterium ulcerans amidase 0.0013 0.0064 0.5
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0042 0.1541 0.1541
Loa Loa (eye worm) hypothetical protein 0.0058 0.241 0.3121
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0013 0.0064 0.0064
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0017 0.0248 0.0248
Schistosoma mansoni hypothetical protein 0.0017 0.0248 0.0248
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0042 0.1541 0.1996
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0016 0.0205 0.0265
Loa Loa (eye worm) hypothetical protein 0.0016 0.0192 0.0249
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0017 0.0248 0.0248
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0013 0.0064 0.0064
Echinococcus multilocularis lysine specific demethylase 6a 0.0016 0.0192 0.0192
Mycobacterium ulcerans amidase 0.0013 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.241 0.3121
Onchocerca volvulus 0.0058 0.241 1
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0017 0.0255 0.0255
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0042 0.1541 0.1541
Echinococcus granulosus phd:f box containing protein 0.0016 0.0192 0.0192
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2581 0.2581
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.1461 0.1893
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0042 0.1541 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0016 0.0192 0.0249
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.2581 0.3343
Plasmodium vivax JmjC domain containing protein 0.0016 0.0192 0.0168
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0042 0.1541 0.1541
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.243 0.243
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0161 0.7721 0.7721
Loa Loa (eye worm) hypothetical protein 0.0161 0.7721 1
Schistosoma mansoni voltage-gated potassium channel 0.005 0.1993 0.1993
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.243 0.243
Brugia malayi Death domain containing protein 0.0017 0.0248 0.0321
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0046 0.1788 0.2316
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.243 0.243
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0042 0.1541 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1541 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0248 0.0321
Loa Loa (eye worm) hypothetical protein 0.0016 0.0192 0.0249
Brugia malayi jmjC domain containing protein 0.0059 0.243 0.3147
Loa Loa (eye worm) RNA binding protein 0.0062 0.2581 0.3343
Echinococcus granulosus lysine specific demethylase 6a 0.0016 0.0192 0.0192
Brugia malayi putative amidase 0.0013 0.0064 0.0082
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0016 0.0192 0.0192
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0161 0.7721 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1494 0.1935
Echinococcus multilocularis voltage gated potassium channel 0.0016 0.0205 0.0205
Schistosoma mansoni jumonji domain containing protein 0.0059 0.243 0.243
Treponema pallidum sodium- and chloride- dependent transporter 0.0058 0.241 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0013 0.0064 0.5
Brugia malayi amidase 0.0109 0.5058 0.6551
Loa Loa (eye worm) hypothetical protein 0.0109 0.5058 0.6551
Loa Loa (eye worm) amidase 0.0013 0.0064 0.0082
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0161 0.7721 0.7721
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0042 0.1541 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0046 0.1788 0.2316
Loa Loa (eye worm) hypothetical protein 0.0058 0.241 0.3121
Echinococcus multilocularis tar DNA binding protein 0.0062 0.2581 0.2581
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0013 0.0064 0.5
Leishmania major hypothetical protein, conserved 0.0016 0.0192 0.087
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0161 0.7721 1
Echinococcus granulosus netrin receptor unc 5 0.0017 0.0248 0.0248
Loa Loa (eye worm) jmjC domain-containing protein 0.0016 0.0192 0.0249
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0042 0.1541 0.1541
Schistosoma mansoni fatty-acid amide hydrolase 0.0109 0.5058 0.5058
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0013 0.0064 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0016 0.0205 0.0205
Brugia malayi jmjC domain containing protein 0.0059 0.243 0.3147
Onchocerca volvulus 0.0042 0.1541 0.5983
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0058 0.241 0.3121
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0161 0.7721 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0109 0.5058 0.5058
Loa Loa (eye worm) serotonin transporter b 0.0058 0.241 0.3121
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0042 0.1541 0.1541
Toxoplasma gondii hypothetical protein 0.0042 0.1541 0.2514
Loa Loa (eye worm) amidase 0.0013 0.0064 0.0082
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0119 0.5558 0.7199
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0016 0.0192 0.0192
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0161 0.7721 1
Echinococcus multilocularis netrin receptor unc 5 0.0017 0.0248 0.0248
Brugia malayi jmjC domain containing protein 0.0016 0.0192 0.0249
Echinococcus granulosus jumonji domain containing 1A 0.0016 0.0192 0.0192
Schistosoma mansoni voltage-gated potassium channel 0.005 0.1993 0.1993
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.243 0.243

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) 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) 35.4813 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) 70.7946 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: 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: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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