Detailed information for compound 179292

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 259.3 | Formula: C15H17NO3
  • H donors: 1 H acceptors: 2 LogP: 2.16 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC(C)(C)C2C(C1=O)O2)Nc1ccccc1
  • InChi: 1S/C15H17NO3/c1-15(2)8-10(11(17)12-13(15)19-12)14(18)16-9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3,(H,16,18)
  • InChiKey: YDLXMITZZSZFQS-UHFFFAOYSA-N  

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 type 1 group M subtype B (isolate PCV12)(HIV-1) Human immunodeficiency virus type 1 Tat protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma congolense hypothetical protein, conserved Human immunodeficiency virus type 1 Tat protein   86 aa 78 aa 24.4 %
Trypanosoma congolense hypothetical protein, conserved Human immunodeficiency virus type 1 Tat protein   86 aa 78 aa 24.4 %
Trypanosoma congolense hypothetical protein, conserved Human immunodeficiency virus type 1 Tat protein   86 aa 77 aa 24.7 %
Entamoeba histolytica hypothetical protein Human immunodeficiency virus type 1 Tat protein   86 aa 83 aa 30.1 %
Echinococcus multilocularis squamous cell carcinoma antigen Human immunodeficiency virus type 1 Tat protein   86 aa 80 aa 31.2 %
Trypanosoma congolense hypothetical protein, conserved Human immunodeficiency virus type 1 Tat protein   86 aa 78 aa 24.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei calcium-translocating P-type ATPase 0.0086 0.2369 0.8446
Leishmania major calcium-transporting ATPase, putative 0.0086 0.2369 0.8377
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0092 0.2661 0.8991
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0086 0.2369 0.802
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.021 0.8409 0.8376
Loa Loa (eye worm) calcium ATPase 0.0052 0.0698 0.0348
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0092 0.2661 0.9145
Leishmania major calcium motive p-type ATPase, putative 0.0086 0.2369 0.8377
Brugia malayi Sodium/potassium-transporting ATPase alpha-3 chain, putative 0.0045 0.0362 0.0163
Toxoplasma gondii P-type ATPase4, putative 0.0096 0.2864 1
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0233 0.9505 1
Leishmania major calcium-translocating P-type ATPase 0.0092 0.2661 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0092 0.2661 1
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0092 0.2661 0.8991
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0092 0.2661 0.041
Trichomonas vaginalis cation-transporting ATPase, putative 0.0092 0.2661 0.8991
Leishmania major P-type ATPase, putative 0.0086 0.2369 0.8377
Plasmodium vivax calcium-transporting ATPase, putative 0.0096 0.2864 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.2661 0.2386
Trypanosoma brucei P-type H+-ATPase, putative 0.0055 0.0857 0.0424
Onchocerca volvulus 0.0239 0.9798 0.5
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0096 0.2864 1
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0052 0.0698 0.0506
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0052 0.0698 0.0855
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0092 0.2661 0.9145
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0243 1 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0092 0.2661 0.8991
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0096 0.2864 0.0694
Brugia malayi Membrane calcium atpase protein 3 0.0086 0.2369 0.2211
Loa Loa (eye worm) hypothetical protein 0.0184 0.7136 0.7029
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0086 0.2369 0.89
Brugia malayi E1-E2 ATPase family protein 0.0059 0.106 0.0875
Loa Loa (eye worm) E1-E2 ATPase 0.0055 0.0857 0.0514
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0092 0.2661 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0092 0.2661 1
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0096 0.2864 0.2055
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0096 0.2864 1
Trypanosoma cruzi P-type H+-ATPase, putative 0.0055 0.0857 0.3222
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0092 0.2661 0.8991
Toxoplasma gondii P-type ATPase PMA1 0.0055 0.0857 0.198
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0096 0.2864 0.0694
Loa Loa (eye worm) hypothetical protein 0.0147 0.5332 0.5157
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0092 0.2661 0.8991
Plasmodium vivax P-type ATPase4, putative 0.0096 0.2864 0.5
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0059 0.107 0.5
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0096 0.2864 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0096 0.2864 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0086 0.2369 0.8446
Schistosoma mansoni ATPase 0.0092 0.2661 0.0384
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0086 0.2369 0.2211
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0086 0.2369 0.7532
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0049 0.0565 0.0293
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0092 0.2661 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0092 0.2661 0.9145
Echinococcus granulosus Na:K ATPase alpha subunit 0.0233 0.9505 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0092 0.2661 0.8991
Loa Loa (eye worm) hypothetical protein 0.0053 0.0778 0.0431
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0239 0.9798 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0092 0.2661 1
Trypanosoma brucei P-type H+-ATPase, putative 0.0055 0.0857 0.0424
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0096 0.2864 0.0694
Loa Loa (eye worm) hypothetical protein 0.0243 1 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0233 0.9505 1
Brugia malayi calcium ATPase 0.0045 0.0362 0.0163
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0092 0.2661 1
Schistosoma mansoni ATPase 0.0092 0.2661 0.0384
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0206 0.8207 0.5
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0092 0.2661 0.041
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0092 0.2661 0.9191
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.021 0.8409 0.8349
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0053 0.0778 0.0431
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0243 1 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0053 0.0778 0.0587
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0092 0.2661 1
Trypanosoma cruzi calcium-transporting ATPase, putative 0.0053 0.0778 0.2922
Trypanosoma cruzi P-type H+-ATPase, putative 0.0055 0.0857 0.3222
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0092 0.2661 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.6403 0.6267
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0086 0.2369 0.89
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0045 0.0362 0.1361
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0096 0.2864 0.0694
Trypanosoma cruzi P-type H+-ATPase, putative 0.0045 0.0362 0.1361
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0092 0.2661 0.8991
Trypanosoma cruzi plasma-membrane proton-efflux P-type ATPase, putative 0.0045 0.0362 0.1361
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0233 0.9505 0.9351
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0092 0.2661 0.0675

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.3 uM Inhibition of HIV replication in H9 cells. ChEMBL. 7650672
IC50 (functional) = 4.5 uM The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay ChEMBL. 7650672
IC50 (functional) = 4.5 uM The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay ChEMBL. 7650672
Therapeutic index (ADMET) = 1.4 Therapeutic index, measured by whole cell assay. ChEMBL. 7650672

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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