Detailed information for compound 107927

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.748 | Formula: C18H12ClF3N2O2
  • H donors: 2 H acceptors: 1 LogP: 4.12 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(Cl)ccc2c1C(C#Cc1ccccc1)(NC(=O)N2)C(F)(F)F
  • InChi: 1S/C18H12ClF3N2O2/c1-26-15-12(19)7-8-13-14(15)17(18(20,21)22,24-16(25)23-13)10-9-11-5-3-2-4-6-11/h2-8H,1H3,(H2,23,24,25)
  • InChiKey: OOQIVWSTKTZGSW-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 congolense RNA helicase, putative 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
Schistosoma mansoni hypothetical protein 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
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0025 0.0098
Trypanosoma brucei telomerase reverse transcriptase 0.0257 0.2513 1
Treponema pallidum DNA polymerase I (polA) 0.0056 0.0325 1
Echinococcus granulosus ribonuclease H1 0.0027 0 0.5
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.004 0.0147 0.0583
Toxoplasma gondii RNA-directed DNA polymerase 0.0257 0.2513 1
Trypanosoma brucei RNA helicase, putative 0.01 0.0801 0.3187
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.004 0.0147 0.0583
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0257 0.2513 1
Chlamydia trachomatis DNA polymerase I 0.0056 0.0325 0.5
Trypanosoma brucei unspecified product 0.0029 0.0025 0.0098
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0257 0.2513 1
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0056 0.0325 0.5
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.004 0.0147 0.0583
Trichomonas vaginalis ribonuclease H1, putative 0.0027 0 0.5
Echinococcus multilocularis ribonuclease H1 0.0027 0 0.5
Brugia malayi Telomerase reverse transcriptase 0.0683 0.7171 1
Plasmodium falciparum telomerase reverse transcriptase 0.0257 0.2513 1
Giardia lamblia Telomerase catalytic subunit 0.0257 0.2513 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0025 0.0098
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0025 0.0098
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0056 0.0325 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0257 0.2513 1
Leishmania major telomerase reverse transcriptase, putative 0.0257 0.2513 1
Schistosoma mansoni hypothetical protein 0.01 0.0801 1
Mycobacterium ulcerans DNA polymerase I 0.0056 0.0325 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0025 0.0098
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.004 0.0147 0.0583
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0056 0.0325 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 144 nM Tested for inhibitory concentration of the compound against HIV-1 non-nucleoside reverse transcriptase ChEMBL. 11206461
IC50 (binding) = 144 nM Tested for inhibitory concentration of the compound against HIV-1 non-nucleoside reverse transcriptase ChEMBL. 11206461
IC90 (binding) = 7.9 nM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 11206461
IC90 (binding) = 7.9 nM Inhibitory concentration against HIV-1 reverse transcriptase ChEMBL. 11206461
IC90 (binding) = 113 nM Inhibitory concentration against wild-type virus K103N and HIV-1 RT mutant in a whole cell antiviral assay ChEMBL. 11206461
IC90 (binding) = 113 nM Inhibitory concentration against wild-type virus K103N and HIV-1 RT mutant in a whole cell antiviral assay ChEMBL. 11206461
IC90 (binding) = 5515 nM Inhibitory concentration against wild-type virus K103N/L1001 and HIV-1 RT double mutant in whole cell antiviral assay ChEMBL. 11206461
IC90 (binding) = 5515 nM Inhibitory concentration against wild-type virus K103N/L1001 and HIV-1 RT double mutant in whole cell antiviral assay ChEMBL. 11206461

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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