Detailed information for compound 1057170

Basic information

Technical information
  • TDR Targets ID: 1057170
  • Name: 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoq uinoline-3-carboxylic acid
  • MW: 404.286 | Formula: C21H19Cl2NO3
  • H donors: 1 H acceptors: 3 LogP: 6.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1cc(C(=O)O)c(=O)c2c1ccc(c2)Cc1cccc(c1Cl)Cl
  • InChi: 1S/C21H19Cl2NO3/c1-2-3-9-24-12-16(21(26)27)20(25)15-11-13(7-8-18(15)24)10-14-5-4-6-17(22)19(14)23/h4-8,11-12H,2-3,9-10H2,1H3,(H,26,27)
  • InChiKey: JQPWHLNLPBVDKY-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxo-quinoline-3-carboxylic acid
  • 1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxo-3-quinolinecarboxylic acid
  • 1-butyl-6-(2,3-dichlorobenzyl)-4-keto-quinoline-3-carboxylic acid
  • 3-Quinolinecarboxylic acid, 6-[(2,3-dichlorophenyl)methyl]-1,4-dihydro-1-butyl-4-oxo-
  • AIDS-241636
  • AIDS241636

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608

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
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0277 0.0739
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1529 0.4076
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2447 0.6521
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1529 0.4076
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2447 0.6521
Schistosoma mansoni hypothetical protein 0.002 0.0099 0.0099
Brugia malayi Bromodomain containing protein 0.0038 0.1751 0.2673
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.3752 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0277 0.0739
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2447 0.4159
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.3752 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2447 0.6521
Schistosoma mansoni bromodomain containing protein 0.0063 0.4087 0.4087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2447 0.2447
Brugia malayi Bromodomain containing protein 0.0074 0.5183 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.2157 0.4395
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2447 0.2447
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2447 0.2447
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0277 0.0277
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2447 0.5013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2447 0.6521
Loa Loa (eye worm) hypothetical protein 0.007 0.4783 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1757 0.3541
Loa Loa (eye worm) hypothetical protein 0.004 0.1979 0.4014
Trypanosoma brucei RNA helicase, putative 0.0125 1 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 15 uM Cytotoxicity against human MT4 cells after 5 days by MTT assay ChEMBL. 19719237
IC50 (binding) = 7.19 Inhibition of HIV-1 integrase ChEMBL. 20488589
IC50 (binding) = 0.065 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 19719237

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

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.