Detailed information for compound 591887

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.046 | Formula: C25H29ClFN5O3S
  • H donors: 3 H acceptors: 4 LogP: 2.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(ccn2)[C@H](CN1CCC(C(C1)F)NCc1ccc2c(n1)NC(=O)CS2)O.Cl
  • InChi: 1S/C25H28FN5O3S.ClH/c1-34-16-3-4-20-18(10-16)17(6-8-27-20)22(32)13-31-9-7-21(19(26)12-31)28-11-15-2-5-23-25(29-15)30-24(33)14-35-23;/h2-6,8,10,19,21-22,28,32H,7,9,11-14H2,1H3,(H,29,30,33);1H/t19?,21?,22-;/m0./s1
  • InChiKey: ARBKOLXBHMBKQY-YOEOTGMDSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0341 0.7193 0.7478
Trypanosoma brucei C-8 sterol isomerase, putative 0.0404 1 0.5
Echinococcus granulosus insulin receptor 0.0396 0.9619 1
Schistosoma mansoni tyrosine kinase 0.0396 0.9619 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0243 0.2899 0.2911
Schistosoma mansoni tyrosine kinase 0.0396 0.9619 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.0243 0.2899 0.2798
Schistosoma mansoni tyrosine kinase 0.018 0.014 0.0146
Schistosoma mansoni tyrosine kinase 0.018 0.014 0.0146
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0243 0.2899 0.2798
Echinococcus multilocularis insulin receptor 0.0396 0.9619 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0396 0.9619 0.9614
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0396 0.9619 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0404 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0404 1 1
Schistosoma mansoni tyrosine kinase 0.018 0.014 0.0146
Brugia malayi Protein kinase domain containing protein 0.0396 0.9619 0.9614
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0396 0.9619 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.1709 0.1591
Loa Loa (eye worm) hypothetical protein 0.0207 0.1313 0.1189
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0341 0.7193 0.744
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0341 0.7193 0.744
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0243 0.2899 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0341 0.7193 0.7153
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0341 0.7193 0.7153
Leishmania major C-8 sterol isomerase-like protein 0.0404 1 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0243 0.2899 0.3014
Brugia malayi Protein kinase domain containing protein 0.0219 0.185 0.1734
Echinococcus granulosus vesicular acetylcholine transporter 0.0243 0.2899 0.2911

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 1.5 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 1.99 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2.08 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 5 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 88 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 89 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 2.44 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 5 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 88 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 89 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.04 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.9118 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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