Detailed information for compound 461042

Basic information

Technical information
  • TDR Targets ID: 461042
  • Name: N-benzyl-2-nitro-5-piperazin-1-ylaniline
  • MW: 312.366 | Formula: C17H20N4O2
  • H donors: 2 H acceptors: 2 LogP: 3.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(cc1NCc1ccccc1)N1CCNCC1
  • InChi: 1S/C17H20N4O2/c22-21(23)17-7-6-15(20-10-8-18-9-11-20)12-16(17)19-13-14-4-2-1-3-5-14/h1-7,12,18-19H,8-11,13H2
  • InChiKey: CBTLBNSQWKCFPH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-benzyl-2-nitro-5-piperazin-1-yl-aniline
  • N-benzyl-2-nitro-5-(1-piperazinyl)aniline
  • 2-nitro-N-(phenylmethyl)-5-piperazin-1-yl-aniline
  • benzyl-(2-nitro-5-piperazino-phenyl)amine
  • 2-nitro-N-(phenylmethyl)-5-piperazin-1-ylaniline
  • 2-nitro-N-(phenylmethyl)-5-(1-piperazinyl)aniline
  • benzyl-(2-nitro-5-piperazin-1-yl-phenyl)amine
  • AG-670/12382002
  • N-benzyl-N-(2-nitro-5-piperazin-1-ylphenyl)amine
  • TOS-BB-0568
  • Oprea1_434165
  • EU-0037786
  • ZERO/006276
  • A4141/0176469

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
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 cytochrome P450 124 Cyp124 0.0043 0.0213 0.5
Echinococcus granulosus c src tyrosine kinase 0.003 0.0097 0.0097
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0043 0.0213 0.5
Echinococcus granulosus c-Jun N-terminal kinases 0.0252 0.2092 0.2092
Echinococcus granulosus tyrosine protein kinase Lyn 0.0067 0.0428 0.0428
Schistosoma mansoni tyrosine kinase 0.0519 0.4488 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0252 0.2092 0.2092
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.1133 1 1
Brugia malayi Sex muscle abnormal protein 5 0.0022 0.0026 0.0026
Trypanosoma cruzi cytochrome P450, putative 0.0061 0.0373 0.0163
Loa Loa (eye worm) TK/DDR protein kinase 0.0085 0.0589 0.0589
Echinococcus granulosus growth factor receptor bound protein 2 0.0022 0.0026 0.0026
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0043 0.0213 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0497 0.4289 0.4289
Brugia malayi Protein kinase domain containing protein 0.0096 0.0688 0.0688
Echinococcus granulosus mitogen activated protein kinase 14 0.1133 1 1
Loa Loa (eye worm) raf kinase 0.0231 0.1903 0.1903
Schistosoma mansoni serine/threonine protein kinase 0.0252 0.2092 0.4662
Echinococcus multilocularis tyrosine protein kinase Blk 0.005 0.0279 0.0279
Echinococcus granulosus tyrosine protein kinase ABL1 0.0241 0.1986 0.1986
Echinococcus granulosus tyrosine kinase 0.005 0.0279 0.0279
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0062 0.0378 0.0378
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0043 0.0213 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0062 0.0378 0.0378
Echinococcus multilocularis tyrosine protein kinase Srms 0.005 0.0279 0.0279
Brugia malayi Raf kinase 0.0231 0.1901 0.1901
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.1133 1 1
Onchocerca volvulus 0.0096 0.0688 0.5
Echinococcus multilocularis protein tyrosine kinase 0.0519 0.4488 0.4488
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0043 0.0213 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.1133 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0043 0.0213 0.0213
Schistosoma mansoni adapter molecule crk 0.0022 0.0026 0.0058
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0043 0.0213 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.1133 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0062 0.0378 0.0378
Echinococcus multilocularis mitogen activated protein kinase 11 0.1133 1 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.1133 1 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.0239 0.1974 0.1974
Echinococcus multilocularis tyrosine protein kinase HCK 0.0039 0.0177 0.0177
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0043 0.0213 0.5
Schistosoma mansoni tyrosine kinase 0.003 0.0097 0.0216
Echinococcus granulosus tyrosine protein kinase HCK 0.0039 0.0177 0.0177
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0062 0.0378 0.0378
Loa Loa (eye worm) CYP4Cod1 0.0061 0.0373 0.0373
Brugia malayi Cytochrome P450 family protein 0.0061 0.0373 0.0373
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0043 0.0213 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0115 0.0857 0.0857
Loa Loa (eye worm) TK protein kinase 0.005 0.0279 0.0279
Schistosoma mansoni cytochrome P450 0.0043 0.0213 0.0475
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0241 0.1986 0.1986
Mycobacterium leprae putative cytochrome p450 0.0043 0.0213 0.5
Loa Loa (eye worm) hypothetical protein 0.0497 0.4289 0.4289
Loa Loa (eye worm) hypothetical protein 0.0497 0.4289 0.4289
Echinococcus multilocularis NCK adaptor protein 0.0022 0.0026 0.0026
Echinococcus multilocularis tyrosine protein kinase Abl 0.0115 0.0857 0.0857
Loa Loa (eye worm) cytochrome P450 family protein 0.0159 0.1257 0.1257
Schistosoma mansoni tyrosine kinase 0.0062 0.0378 0.0842
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1133 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0062 0.0378 0.0378
Loa Loa (eye worm) hypothetical protein 0.0093 0.0656 0.0656
Toxoplasma gondii hypothetical protein 0.0497 0.4289 1
Loa Loa (eye worm) hypothetical protein 0.0497 0.4289 0.4289
Echinococcus granulosus discoidin domain receptor 0.0088 0.0617 0.0617
Schistosoma mansoni tyrosine kinase 0.0062 0.0378 0.0842
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0062 0.0378 0.0378
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0062 0.0378 0.0378
Loa Loa (eye worm) SRC-1 0.0062 0.0378 0.0378
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0062 0.0378 0.0378
Echinococcus granulosus tyrosine protein kinase Src64B 0.0062 0.0378 0.0378
Loa Loa (eye worm) TK protein kinase 0.0039 0.0177 0.0177
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0022 0.0026 0.0026
Echinococcus multilocularis mitogen activated protein kinase 14 0.1133 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0022 0.0026 0.0058
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.003 0.0097 0.0216
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0062 0.0378 0.0378
Echinococcus granulosus tyrosine protein kinase Fyn 0.0062 0.0378 0.0378
Loa Loa (eye worm) hypothetical protein 0.0088 0.0617 0.0617
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0022 0.0026 0.0026
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0043 0.0213 0.5
Echinococcus granulosus raf serine:threonine protein kinase 0.0239 0.1974 0.1974
Echinococcus multilocularis tyrosine protein kinase Fyn 0.005 0.0279 0.0279
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0062 0.0378 0.0378
Echinococcus granulosus NCK adaptor protein 0.0022 0.0026 0.0026
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0043 0.0213 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1133 1 1
Echinococcus granulosus protein tyrosine kinase 0.0519 0.4488 0.4488
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0043 0.0213 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0043 0.0213 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0061 0.0373 0.0163
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0043 0.0213 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0022 0.0026 0.0058
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0139 0.107 0.107
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.0373 0.0373
Trypanosoma brucei cytochrome P450, putative 0.0061 0.0373 0.0163
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0043 0.0213 0.5
Schistosoma mansoni growth factor receptor-bound protein 0.0022 0.0026 0.0058
Loa Loa (eye worm) hypothetical protein 0.0022 0.0026 0.0026
Echinococcus granulosus tyrosine protein kinase Btk29A 0.003 0.0097 0.0097
Echinococcus granulosus tyrosine protein kinase Src42A 0.0062 0.0378 0.0378
Schistosoma mansoni tyrosine kinase 0.0229 0.1884 0.4198
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0043 0.0213 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0241 0.1986 0.1986
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0043 0.0213 0.5
Loa Loa (eye worm) cytochrome P450 0.0043 0.0213 0.0213
Loa Loa (eye worm) hypothetical protein 0.0085 0.0589 0.0589
Brugia malayi Protein kinase domain containing protein 0.0525 0.4543 0.4543
Brugia malayi Variant SH3 domain containing protein 0.0022 0.0026 0.0026
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0061 0.0373 1
Brugia malayi Variant SH3 domain containing protein 0.0022 0.0026 0.0026
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0062 0.0378 0.0378
Echinococcus granulosus tyrosine protein kinase Fyn 0.0062 0.0378 0.0378
Brugia malayi protein-tyrosine kinase 0.005 0.0279 0.0279
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 0.8829 0.8829
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0043 0.0213 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.0373 0.0373
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0043 0.0208 0.0208
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.003 0.0097 0.0097
Echinococcus multilocularis 0.0043 0.0213 0.0213
Loa Loa (eye worm) TK/FAK protein kinase 0.0525 0.4543 0.4543
Brugia malayi Stress-activated protein kinase jnk-1 0.0252 0.2092 0.2092
Schistosoma mansoni serine/threonine protein kinase 0.0239 0.1974 0.4399
Echinococcus granulosus tyrosine protein kinase Src42A 0.0043 0.0208 0.0208
Brugia malayi SRC-1 0.0062 0.0378 0.0378
Brugia malayi Cytochrome P450 family protein 0.0061 0.0373 0.0373
Brugia malayi Cytochrome P450 family protein 0.0043 0.0213 0.0213
Schistosoma mansoni nck2/grb4 0.0022 0.0026 0.0058
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0252 0.2092 0.2092
Leishmania major cytochrome p450-like protein 0.0061 0.0373 0.0163
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0062 0.0378 0.0378
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.005 0.0279 0.0279
Entamoeba histolytica protein kinase, putative 0.0039 0.0177 0.5
Echinococcus multilocularis growth factor receptor bound protein 2 0.0022 0.0026 0.0026
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0043 0.0213 0.5
Brugia malayi Cytochrome P450 family protein 0.0159 0.1257 0.1257
Brugia malayi cytochrome P450 0.0043 0.0213 0.0213
Schistosoma mansoni tyrosine kinase 0.003 0.0097 0.0216
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.1133 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0043 0.0213 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0043 0.0213 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0137 0.1053 0.1053
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0043 0.0213 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.1003 0.8829 0.8829
Echinococcus multilocularis c src tyrosine kinase 0.003 0.0097 0.0097
Echinococcus granulosus tyrosine protein kinase Blk 0.005 0.0279 0.0279
Schistosoma mansoni hypothetical protein 0.0043 0.0213 0.0475

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 28 nM Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells ChEMBL. 17892934
Ki (binding) = 28 nM Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells ChEMBL. 17892934

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.