Detailed information for compound 862740

Basic information

Technical information
  • TDR Targets ID: 862740
  • Name: N-[3-(butyl-ethylamino)propyl]-2-[4-oxo-5-(ph enylmethyl)pyridazino[5,4-b]indol-3-yl]acetam ide
  • MW: 473.61 | Formula: C28H35N5O2
  • H donors: 1 H acceptors: 2 LogP: 4.25 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(CCCNC(=O)Cn1ncc2c(c1=O)n(Cc1ccccc1)c1c2cccc1)CC
  • InChi: 1S/C28H35N5O2/c1-3-5-17-31(4-2)18-11-16-29-26(34)21-33-28(35)27-24(19-30-33)23-14-9-10-15-25(23)32(27)20-22-12-7-6-8-13-22/h6-10,12-15,19H,3-5,11,16-18,20-21H2,1-2H3,(H,29,34)
  • InChiKey: UGAYEGZVAGNQOX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-(butyl-ethyl-amino)propyl]-2-[4-oxo-5-(phenylmethyl)pyridazino[5,4-b]indol-3-yl]acetamide
  • N-[3-(butyl-ethylamino)propyl]-2-[4-oxo-5-(phenylmethyl)-3-pyridazino[5,4-b]indolyl]acetamide
  • 2-[5-(benzyl)-4-keto-pyridazino[5,4-b]indol-3-yl]-N-[3-(butyl-ethyl-amino)propyl]acetamide
  • N-[3-(butyl-ethyl-amino)propyl]-2-[4-oxo-5-(phenylmethyl)pyridazino[5,4-b]indol-3-yl]ethanamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0140811 0.106788 0.183802
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0472963 0.435304 0.777938
Plasmodium vivax JmjC domain containing protein 0.00328406 0 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0332256 0.296137 0.295755
Echinococcus multilocularis histone acetyltransferase myst3 0.00497928 0.0167666 0.0290295
Echinococcus granulosus chromobox protein 2 0.02143 0.179472 0.320166
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0140811 0.106788 0.19011
Schistosoma mansoni hypothetical protein 0.0472963 0.435304 0.434997
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0134679 0.100723 0.179256
Schistosoma mansoni jumonji/arid domain-containing protein 0.0109483 0.075803 0.0753008
Echinococcus multilocularis histone acetyltransferase MYST2 0.0140811 0.106788 0.19011
Echinococcus granulosus SAM and MBT domain containing protein 0.0514189 0.476078 0.850897
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0134679 0.100723 0.179256
Echinococcus multilocularis polycomb protein SCMH1 0.0332256 0.296137 0.52892
Brugia malayi mbt repeat family protein 0.0357603 0.321207 0.554741
Loa Loa (eye worm) MBCTL1 0.0140811 0.106788 0.183802
Loa Loa (eye worm) mbt repeat family protein 0.0357603 0.321207 0.554741
Echinococcus granulosus polycomb protein SCMH1 0.0332256 0.296137 0.52892
Echinococcus multilocularis SAM and MBT domain containing protein 0.0514189 0.476078 0.850897
Echinococcus granulosus histone acetyltransferase myst3 0.00497928 0.0167666 0.0290295
Echinococcus granulosus histone acetyltransferase MYST2 0.0140811 0.106788 0.19011
Schistosoma mansoni sex comb on midleg homolog 0.0332256 0.296137 0.295755
Loa Loa (eye worm) hypothetical protein 0.0617831 0.578586 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0598439 0.559406 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0514189 0.476078 0.475794
Brugia malayi mbt repeat family protein 0.0617831 0.578586 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0140811 0.106788 0.106303
Toxoplasma gondii PLU-1 family protein 0.00503137 0.0172818 1
Schistosoma mansoni hypothetical protein 0.104391 1 1
Brugia malayi jmjC domain containing protein 0.0159796 0.125566 0.216286
Echinococcus multilocularis chromobox protein 2 0.02143 0.179472 0.320166
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0140811 0.106788 0.19011
Plasmodium falciparum JmjC domain-containing protein, putative 0.00328406 0 0.5
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0617831 0.578586 1
Schistosoma mansoni phd finger protein 0.00497928 0.0167666 0.0162323
Schistosoma mansoni jumonji/arid domain-containing protein 0.0109483 0.075803 0.0753008
Loa Loa (eye worm) hypothetical protein 0.0140811 0.106788 0.183802
Echinococcus granulosus lysine specific demethylase 5A 0.0109483 0.075803 0.134666
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0598439 0.559406 1
Schistosoma mansoni chromobox protein 0.02143 0.179472 0.179026
Echinococcus multilocularis lysine specific demethylase 5A 0.00872859 0.0538492 0.0953832
Loa Loa (eye worm) jmjC domain-containing protein 0.0159796 0.125566 0.216286
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0472963 0.435304 0.777938

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 15 uM Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) = 15 uM Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) > 15 uM ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) > 15 uM ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
Percent growth inhibition (functional) = 96.6 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye Saint Jude. 20485428
Percent growth inhibition (functional) = 106.6 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye Saint Jude. 20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20485428

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.

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