Detailed information for compound 69384

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.248 | Formula: C18H18F3IN2O
  • H donors: 1 H acceptors: 1 LogP: 5.48 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F)I)C
  • InChi: 1S/C18H18F3IN2O/c1-11(2)15(22)24-14-6-4-3-5-13(14)23-16(25)17(24,18(19,20)21)10-9-12-7-8-12/h3-6,11-12,15H,7-8H2,1-2H3,(H,23,25)
  • InChiKey: WBGGDMQSCCCVLP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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 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
Mycobacterium ulcerans lipase LipU 0.0052 0 0.5
Schistosoma mansoni hypothetical protein 0.01 0.0161 0.0161
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0052 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0052 0 0.5
Trichomonas vaginalis Esterase, putative 0.0052 0 0.5
Mycobacterium leprae Possible lipase LipU 0.0052 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0073 0.007 0.007
Mycobacterium ulcerans lipase LipU 0.0052 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.007 0.007
Onchocerca volvulus 0.0052 0 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0052 0 0.5
Trichomonas vaginalis Esterase, putative 0.0052 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0052 0 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0052 0 0.5
Mycobacterium ulcerans esterase LipW 0.0052 0 0.5
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0052 0 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.0052 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0073 0.007 0.007
Mycobacterium ulcerans lipase/esterase LipN 0.0052 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0052 0 0.5
Mycobacterium ulcerans lipase LipH 0.0052 0 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0052 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.3056 1 1
Leishmania major hypothetical protein, conserved 0.0052 0 0.5
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0052 0 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0052 0 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.0052 0 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.007 0.007
Trichomonas vaginalis Esterase, putative 0.0052 0 0.5
Mycobacterium ulcerans lipase LipI 0.0052 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.3056 1 1
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0052 0 0.5
Mycobacterium ulcerans esterase/lipase 0.0052 0 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0052 0 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0052 0 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0052 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0052 0 0.5
Echinococcus multilocularis hormone sensitive lipase 0.3056 1 1
Mycobacterium tuberculosis Probable esterase LipO 0.0052 0 0.5
Leishmania major ecotin, putative 0.0052 0 0.5
Mycobacterium tuberculosis Probable esterase LipM 0.0052 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3056 1 1
Trypanosoma brucei RNA helicase, putative 0.01 0.0161 1
Brugia malayi Carboxylesterase family protein 0.0073 0.007 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.3056 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.007 0.007
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0052 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0052 0 0.5
Brugia malayi Carboxylesterase family protein 0.0073 0.007 1
Mycobacterium tuberculosis Probable lipase LipH 0.0052 0 0.5
Mycobacterium ulcerans esterase LipO 0.0052 0 0.5
Mycobacterium ulcerans esterase LipC 0.0052 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 160 nM Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase ChEMBL. 10937734
IC50 (binding) = 160 nM Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase ChEMBL. 10937734
IC90 (binding) = 19 nM Inhibitory concentration for 90% inhibition of HIV-1 reverse transcriptase, whole cell based antiviral assay ChEMBL. 10937734
IC90 (binding) = 19 nM Inhibitory concentration for 90% inhibition of HIV-1 reverse transcriptase, whole cell based antiviral assay ChEMBL. 10937734

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.

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