Detailed information for compound 1525215

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.599 | Formula: C24H33N3O8S
  • H donors: 2 H acceptors: 6 LogP: 0.76 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCN(S(=O)(=O)c1c(C)noc1C)C[C@H](CN1CCCC2(C1)CC(=O)c1c(O2)ccc(c1)O)O
  • InChi: 1S/C24H33N3O8S/c1-16-23(17(2)35-25-16)36(31,32)27(9-10-33-3)14-19(29)13-26-8-4-7-24(15-26)12-21(30)20-11-18(28)5-6-22(20)34-24/h5-6,11,19,28-29H,4,7-10,12-15H2,1-3H3/t19-,24?/m0/s1
  • InChiKey: PDAQYFOOWGQKFR-XGLRFROISA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-akt murine thymoma viral oncogene homolog 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine threonine protein kinase nrc Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi p70 ribosomal S6 kinase beta Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium berghei rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/AKT protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi Protein kinase B Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K04456 RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase 2, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium knowlesi RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/RSK/P70 protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium falciparum RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635

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
Trichomonas vaginalis AGC family protein kinase 0.004 0.0151 0.0743
Leishmania major glycerol uptake protein, putative 0.0349 0.2037 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.0151 0.0743
Trypanosoma brucei glycerol uptake protein, putative 0.0349 0.2037 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0349 0.2037 0.2016
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0349 0.2037 0.2016
Brugia malayi Cytochrome P450 family protein 0.0029 0.0085 0.0072
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.1376 0.8316 1
Trichomonas vaginalis conserved hypothetical protein 0.0349 0.2037 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0025 0.0057 0.0032
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0074 0.0077
Echinococcus granulosus Glutaredoxin protein 5 0.0025 0.0057 0.0032
Loa Loa (eye worm) cytochrome P450 family protein 0.0062 0.0284 0.0259
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.002 0.0026 0.5
Loa Loa (eye worm) CYP4Cod1 0.0029 0.0085 0.0059
Trichomonas vaginalis AGC family protein kinase 0.004 0.0151 0.0743
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0349 0.2037 0.2016
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.002 0.0026 0.5
Trypanosoma cruzi GUP1, putative 0.0349 0.2037 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.1376 0.8316 0.8312
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0085 0.0059
Leishmania major glycerol uptake protein, putative 0.0349 0.2037 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0349 0.2037 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.002 0.0026 0.5
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0038 0.0136 0.0111
Trichomonas vaginalis porcupine, putative 0.0349 0.2037 1
Echinococcus multilocularis nervana 2 0.0025 0.0057 0.0032
Echinococcus multilocularis sterol O acyltransferase 1 0.1652 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.002 0.0026 0.5
Echinococcus granulosus serine/threonine protein kinase 0.0028 0.0074 0.0048
Brugia malayi Cytochrome P450 family protein 0.0029 0.0085 0.0072
Brugia malayi MBOAT family protein 0.0349 0.2037 0.2426
Echinococcus multilocularis rac serine:threonine kinase 0.0028 0.0074 0.0048
Brugia malayi MBOAT family protein 0.0349 0.2037 0.2426
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.1376 0.8316 0.8312
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0349 0.2037 0.2016
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0349 0.2037 1
Trichomonas vaginalis conserved hypothetical protein 0.0349 0.2037 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.2037 0.2016
Entamoeba histolytica hypothetical protein 0.0349 0.2037 1
Trichomonas vaginalis AGC family protein kinase 0.004 0.0151 0.0743
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0349 0.2037 0.2016
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.002 0.0026 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0349 0.2037 1
Loa Loa (eye worm) hypothetical protein 0.1028 0.6186 0.6176
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.002 0.0026 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.002 0.0026 0.5
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0349 0.2037 0.2016
Loa Loa (eye worm) AGC/AKT protein kinase 0.004 0.0151 0.0126
Entamoeba histolytica hypothetical protein, conserved 0.0349 0.2037 1
Loa Loa (eye worm) MBOAT family protein 0.0349 0.2037 0.2016
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0349 0.2037 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0038 0.0136 0.0133
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0349 0.2037 0.2016
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0074 0.0077
Entamoeba histolytica protein kinase, putative 0.004 0.0151 0.0467
Brugia malayi MBOAT family protein 0.0349 0.2037 0.2426
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.1376 0.8316 0.8312
Loa Loa (eye worm) hypothetical protein 0.1303 0.7869 0.7864
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.1376 0.8316 1
Echinococcus granulosus nervana 2 0.0025 0.0057 0.0032
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0025 0.0059 0.0033
Echinococcus multilocularis nervana 2 0.0025 0.0057 0.0032
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0085 0.0295
Loa Loa (eye worm) hypothetical protein 0.0349 0.2037 0.2016
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0349 0.2037 0.2016
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.002 0.0026 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0028 0.0074 0.0048
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0349 0.2037 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0085 0.0059
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.002 0.0026 0.5
Entamoeba histolytica protein kinase, putative 0.0038 0.0136 0.039
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0349 0.2037 0.2016
Schistosoma mansoni zinc finger protein 0.0349 0.2037 0.2016
Brugia malayi Protein kinase domain containing protein 0.004 0.0151 0.0151
Giardia lamblia Kinase, AGC PKA 0.0025 0.0059 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0028 0.0074 0.0048
Trichomonas vaginalis AGC family protein kinase 0.004 0.0151 0.0743
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0349 0.2037 0.2016
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0028 0.0074 0.024
Treponema pallidum alginate O-acetylation protein (algI) 0.0349 0.2037 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.002 0.0026 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0085 0.0295
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0349 0.2037 0.2016
Trichomonas vaginalis AGC family protein kinase 0.004 0.0151 0.0743
Trichomonas vaginalis AGC family protein kinase 0.004 0.0151 0.0743
Onchocerca volvulus 0.0349 0.2037 0.5
Schistosoma mansoni hypothetical protein 0.0349 0.2037 0.2016
Trypanosoma cruzi glycerol uptake protein, putative 0.0349 0.2037 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.1376 0.8316 1
Trypanosoma cruzi GUP1, putative 0.0349 0.2037 1
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0349 0.2037 0.2016
Toxoplasma gondii AGC kinase 0.0038 0.0136 0.0133
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.002 0.0026 0.5
Loa Loa (eye worm) hhat protein 0.0349 0.2037 0.2016
Echinococcus granulosus nervana 2 0.0025 0.0057 0.0032
Leishmania major glycerol uptake protein, putative 0.0349 0.2037 1
Loa Loa (eye worm) hypothetical protein 0.1652 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0025 0.0059 0.0033
Echinococcus multilocularis Glutaredoxin protein 5 0.0025 0.0057 0.0032
Echinococcus granulosus o acyltransferase membrane bound domain 0.0349 0.2037 0.2016
Mycobacterium leprae putative cytochrome p450 0.002 0.0026 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.002 0.0026 0.5
Brugia malayi Cytochrome P450 family protein 0.0062 0.0284 0.0312
Loa Loa (eye worm) hypothetical protein 0.0349 0.2037 0.2016
Brugia malayi MBOAT family protein 0.0349 0.2037 0.2426
Loa Loa (eye worm) hhat protein 0.0349 0.2037 0.2016
Trypanosoma brucei glycerol uptake protein, putative 0.0349 0.2037 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.1376 0.8316 0.8312
Leishmania major glycerol uptake protein, putative 0.0349 0.2037 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0349 0.2037 0.2016
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0025 0.0059 0.0165
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.002 0.0026 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.1652 1 1
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0349 0.2037 0.2016
Brugia malayi MBOAT family protein 0.0349 0.2037 0.2426
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.002 0.0026 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0025 0.0057 0.0032
Leishmania major glycerol uptake protein, putative 0.0349 0.2037 1
Trypanosoma brucei cytochrome P450, putative 0.0029 0.0085 0.0295
Toxoplasma gondii hypothetical protein 0.0349 0.2037 0.2426
Loa Loa (eye worm) MBOAT family protein 0.0349 0.2037 0.2016
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0.0085 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.002 0.0026 0.5
Brugia malayi diacylglycerol acyltransferase 0.1376 0.8316 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.002 0.0026 0.5
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0349 0.2037 0.2016
Leishmania major cytochrome p450-like protein 0.0029 0.0085 0.0295
Echinococcus granulosus o acyltransferase membrane bound domain 0.0349 0.2037 0.2016
Trypanosoma cruzi glycerol uptake protein, putative 0.0349 0.2037 1
Brugia malayi Hhat protein 0.0349 0.2037 0.2426
Echinococcus granulosus o acyltransferase membrane bound domain 0.0349 0.2037 0.2016
Mycobacterium leprae Conserved hypothetical protein 0.002 0.0026 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.004 0.0151 0.0624
Loa Loa (eye worm) MBOAT family protein 0.0349 0.2037 0.2016
Entamoeba histolytica protein kinase, putative 0.004 0.0151 0.0467
Leishmania major hypothetical protein, conserved 0.0349 0.2037 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.002 0.0026 0.5
Entamoeba histolytica vacuolar protein sorting 26 0.0349 0.2037 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0349 0.2037 0.2016
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.002 0.0026 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.1376 0.8316 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.002 0.0026 0.5
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0025 0.0059 0.0033
Trypanosoma cruzi Protein kinase B 0.0028 0.0074 0.024
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0349 0.2037 0.2016
Trichomonas vaginalis transmembrane protein nessy, putative 0.0349 0.2037 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.002 0.0026 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.1 uM Inhibition of AKT1 by IMAP assay ChEMBL. 21392984
IC50 (binding) = 6.5 uM Inhibition of AKT1 by IMAP assay ChEMBL. 21392984
IC50 (binding) > 25 uM Inhibition of AKT1 in human LNCaP cells assessed as PRAS40 phosphorylation at Thr246 after 1.5 hrs ChEMBL. 21392984
IC50 (binding) = 40 uM Inhibition of AKT1 by IMAP assay ChEMBL. 21392984
Inhibition (binding) Inhibition of AKT2 by IMAP assay ChEMBL. 21392984
Inhibition (binding) Inhibition of AKT3 by IMAP assay ChEMBL. 21392984

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.