Detailed information for compound 1467399

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1660.76 | Formula: C65H109N23O26S
  • H donors: 25 H acceptors: 26 LogP: -8.41 Rotable bonds: 74
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=NSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)CCC(=O)O)CCCNC(=N)N)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCCNC(=N)N)CC(C)C)CCC(=O)O)CC(=O)O)CC(=O)N)CCC(=O)O
  • InChi: 1S/C65H109N23O26S/c1-9-29(4)49(86-61(111)40(24-28(2)3)83-55(105)35(13-11-22-73-65(70)71)77-51(101)30(5)75-33(8)90)62(112)82-38(16-19-47(97)98)57(107)85-42(26-48(99)100)60(110)84-41(25-43(66)91)59(109)80-37(15-18-46(95)96)56(106)81-39(20-23-115-88-114)58(108)87-50(32(7)89)63(113)76-31(6)52(102)78-34(12-10-21-72-64(68)69)54(104)79-36(14-17-45(93)94)53(103)74-27-44(67)92/h28-32,34-42,49-50,89H,9-27H2,1-8H3,(H2,66,91)(H2,67,92)(H,74,103)(H,75,90)(H,76,113)(H,77,101)(H,78,102)(H,79,104)(H,80,109)(H,81,106)(H,82,112)(H,83,105)(H,84,110)(H,85,107)(H,86,111)(H,87,108)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H4,68,69,72)(H4,70,71,73)/t29-,30-,31-,32+,34-,35-,36-,37-,38-,39-,40-,41-,42-,49-,50-/m0/s1
  • InChiKey: SNFIJNHLCALWSA-VHCYLRGUSA-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
Homo sapiens protein tyrosine phosphatase, non-receptor type 22 (lymphoid) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Receptor type tyrosine protein phosphatase O Get druggable targets OG5_141408 All targets in OG5_141408
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 cruzi phosphatidylinositol kinase related protein, putative 0.0687 0.0397 0.1145
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.121 0.0727 0.0618
Leishmania major phosphatidylinositol kinase related protein, putative 0.0255 0.0125 0.0346
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0834 0.049 0.0379
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1232 0.074 1
Entamoeba histolytica hypothetical protein 0.0687 0.0397 0.4611
Trichomonas vaginalis PIKK family atypical protein kinase 0.1188 0.0713 0.9776
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0121 0.0041 0.0119
Trichomonas vaginalis conserved hypothetical protein 0.0432 0.0237 0.1984
Trichomonas vaginalis PIKK family atypical protein kinase 0.1188 0.0713 0.9776
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.024 0.0116 0.0333
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0294 0.015 0.0563
Trichomonas vaginalis PIKK family atypical protein kinase 0.1188 0.0713 0.9776
Schistosoma mansoni fkbp-rapamycin associated protein 0.0672 0.0388 0.4356
Leishmania major hypothetical protein, unknown function 0.024 0.0116 0.032
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0397 0.0215 0.1619
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0464 0.0257 0.3472
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 1.5944 1 1
Loa Loa (eye worm) hypothetical protein 0.0747 0.0435 0.5984
Trichomonas vaginalis PIKK family atypical protein kinase 0.1188 0.0713 0.9776
Trichomonas vaginalis PIKK family atypical protein kinase 0.1179 0.0707 0.9676
Trichomonas vaginalis PIKK family atypical protein kinase 0.1198 0.0719 0.9875
Trichomonas vaginalis PIKK family atypical protein kinase 0.1188 0.0713 0.9776
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.121 0.0727 0.9817
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0361 0.0192 0.1249
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0687 0.0397 0.4511
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0361 0.0192 0.1249
Trichomonas vaginalis PIKK family atypical protein kinase 0.1198 0.0719 0.9875
Trypanosoma brucei phosphatidylinositol 3-kinase catalytic subunit, putative 0.024 0.0116 0.1592
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0361 0.0192 0.1249
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0653 0.0376 0.1083
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0464 0.0257 0.0143
Trichomonas vaginalis PIKK family atypical protein kinase 0.119 0.0714 0.9793
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0653 0.0376 0.5077
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0294 0.015 0.2021
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0672 0.0388 0.0275
Trichomonas vaginalis PIKK family atypical protein kinase 0.1198 0.0719 0.9875
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0294 0.015 0.0563
Trichomonas vaginalis PIKK family atypical protein kinase 0.121 0.0727 1
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0507 0.0284 0.017
Loa Loa (eye worm) phosphatidylinositol 3 0.024 0.0116 0.1592
Loa Loa (eye worm) phosphatidylinositol 3 0.024 0.0116 0.1592
Echinococcus granulosus serine protein kinase ATM 0.0687 0.0397 0.0285
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.024 0.0116 0.0333
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.121 0.0727 0.2007
Trichomonas vaginalis conserved hypothetical protein 0.0507 0.0284 0.2756
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0683 0.0395 0.4568
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0361 0.0192 0.1222
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.055 0.0311 0.3193
Trichomonas vaginalis PIKK family atypical protein kinase 0.1198 0.0719 0.9875
Trichomonas vaginalis PIKK family atypical protein kinase 0.0687 0.0397 0.4611
Trichomonas vaginalis PIKK family atypical protein kinase 0.121 0.0727 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.1201 0.072 0.199
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0482 0.0268 0.25
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0294 0.015 0.0431
Trichomonas vaginalis PIKK family atypical protein kinase 0.0691 0.04 0.4651
Trichomonas vaginalis PIKK family atypical protein kinase 0.0249 0.0122 0.0099
Trichomonas vaginalis PIKK family atypical protein kinase 0.0693 0.0401 0.4676
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.024 0.0116 0.1563
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0361 0.0192 0.1249
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.1232 0.074 1
Onchocerca volvulus 0.024 0.0116 0.5
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0294 0.015 0.2059
Trypanosoma cruzi target of rapamycin kinase 3 0.1201 0.072 0.2077
Trichomonas vaginalis PIKK family atypical protein kinase 0.1198 0.0719 0.9875
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0653 0.0376 0.4257
Echinococcus multilocularis serine protein kinase ATM 0.0687 0.0397 0.0285
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.1179 0.0707 0.9728
Trichomonas vaginalis PIKK family atypical protein kinase 0.1191 0.0714 0.9801
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.121 0.0727 1
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0294 0.015 0.0034
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0361 0.0192 0.2594
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0672 0.0388 0.0275
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0294 0.015 0.0556
Leishmania major phosphatidylinositol 3-kinase, putative 0.1179 0.0707 0.1952
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0294 0.015 0.2059
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1232 0.074 0.2133
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0294 0.015 0.0556
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0294 0.015 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0056 0 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.121 0.0727 0.9783
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.121 0.0727 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0255 0.0125 0.0361
Leishmania major phosphatidylinositol 3-related kinase, putative 0.119 0.0714 0.1972
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0294 0.015 0.0431
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0448 0.0247 0.0711
Mycobacterium leprae conserved hypothetical protein 0.024 0.0116 0.5
Schistosoma mansoni hypothetical protein 0.0507 0.0284 0.2696
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0361 0.0192 0.2642
Trichomonas vaginalis PIKK family atypical protein kinase 0.1179 0.0707 0.9676
Trichomonas vaginalis PIKK family atypical protein kinase 0.0691 0.04 0.4651
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.1232 0.074 0.0632
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0307 0.0158 0.0694
Trypanosoma cruzi hypothetical protein, conserved 0.5567 0.3469 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.1198 0.0719 1
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0294 0.015 0.0543
Loa Loa (eye worm) phosphatidylinositol 3 0.0767 0.0448 0.616
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0653 0.0376 0.4257
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0747 0.0435 0.529
Trichomonas vaginalis PIKK family atypical protein kinase 0.1198 0.0719 0.9875
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0585 0.0333 0.3563
Leishmania major phosphatidylinositol 4-kinase, putative 0.024 0.0116 0.032
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0294 0.015 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0464 0.0257 0.0143
Trichomonas vaginalis PIKK family atypical protein kinase 0.1179 0.0707 0.9676
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0653 0.0376 0.1083
Echinococcus multilocularis Zinc finger, PHD finger 0.0294 0.015 0.0034
Mycobacterium tuberculosis Conserved hypothetical protein 0.024 0.0116 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.121 0.0727 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0834 0.049 0.5994
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.024 0.0116 0.1592
Trichomonas vaginalis PIKK family atypical protein kinase 0.1188 0.0713 0.9776
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.024 0.0116 0.1563
Loa Loa (eye worm) hypothetical protein 0.0464 0.0257 0.3536
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0294 0.015 0.0543
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0672 0.0388 0.1117
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0707 0.041 0.0298
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0834 0.049 0.0379
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.024 0.0116 0.0333
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0361 0.0192 0.0553
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0294 0.015 0.0556
Leishmania major hypothetical protein, conserved 0.5807 0.362 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0768 0.0448 0.5448
Loa Loa (eye worm) phosphatidylinositol 3 0.0121 0.0041 0.0567
Trichomonas vaginalis PIKK family atypical protein kinase 0.1179 0.0707 0.9676
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0687 0.0397 0.5469
Toxoplasma gondii FATC domain-containing protein 0.0687 0.0397 0.4669
Leishmania major phosphatidylinositol kinase, putative 0.024 0.0116 0.032
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.024 0.0116 0.1563
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.119 0.0714 0.9826
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.1232 0.074 0.0632
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.121 0.0727 0.2007
Brugia malayi Cytochrome P450 family protein 0.0118 0.0039 0.0528
Trichomonas vaginalis PIKK family atypical protein kinase 0.1191 0.0714 0.9801
Loa Loa (eye worm) cytochrome P450 family protein 0.0118 0.0039 0.0537
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0653 0.0376 0.4257
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0687 0.0397 0.5369
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.055 0.0311 0.3193
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0413 0.0225 0.1789
Trichomonas vaginalis PIKK family atypical protein kinase 0.0432 0.0237 0.1984
Trichomonas vaginalis PIKK family atypical protein kinase 0.0672 0.0388 0.4452
Trichomonas vaginalis PIKK family atypical protein kinase 0.12 0.072 0.99
Leishmania major phosphatidylinositol 3-kinase, putative 0.0294 0.015 0.0413
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0294 0.015 0.0034
Entamoeba histolytica hypothetical protein 0.0585 0.0333 0.3563
Trypanosoma brucei target of rapamycin kinase 3, putative 0.1201 0.072 0.9917
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0672 0.0388 0.5238
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.121 0.0727 0.0618
Trichomonas vaginalis PIKK family atypical protein kinase 0.0683 0.0395 0.4568
Trichomonas vaginalis PIKK family atypical protein kinase 0.12 0.072 0.99
Trichomonas vaginalis PIKK family atypical protein kinase 0.12 0.072 0.99
Loa Loa (eye worm) hypothetical protein 0.0672 0.0388 0.5335
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1232 0.074 0.2133
Trichomonas vaginalis conserved hypothetical protein 0.0747 0.0435 0.5224
Trichomonas vaginalis PIKK family atypical protein kinase 0.0703 0.0407 0.4776
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0181 0.0079 0.1068
Loa Loa (eye worm) hypothetical protein 0.024 0.0116 0.1592
Brugia malayi FAT domain containing protein 0.0507 0.0284 0.3837
Loa Loa (eye worm) hypothetical protein 0.0448 0.0247 0.3393
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0361 0.0192 0.1249
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0259 0.0128 0.1759
Loa Loa (eye worm) phosphatidylinositol 3 0.024 0.0116 0.1592
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.121 0.0727 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.121 0.0727 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0691 0.04 0.4651
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0507 0.0284 0.017
Loa Loa (eye worm) phosphatidylinositol 3 0.024 0.0116 0.1592
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0653 0.0376 0.4257
Loa Loa (eye worm) hypothetical protein 0.0507 0.0284 0.3909
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0756 0.0441 0.6068
Giardia lamblia GTOR 0.121 0.0727 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.121 0.0727 0.2094
Loa Loa (eye worm) phosphatidylinositol 3 0.119 0.0714 0.9826
Trichomonas vaginalis PIKK family atypical protein kinase 0.12 0.072 0.99
Onchocerca volvulus 0.024 0.0116 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1198 0.0719 0.9875
Trichomonas vaginalis PIKK family atypical protein kinase 0.12 0.072 0.99
Loa Loa (eye worm) hypothetical protein 0.0189 0.0084 0.1151
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0294 0.015 0.0556
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0294 0.015 0.0413
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0294 0.015 0.0034
Trichomonas vaginalis PIKK family atypical protein kinase 0.1188 0.0713 0.9776
Entamoeba histolytica protein kinase rad3, putative 0.0672 0.0388 0.4452
Trypanosoma cruzi phosphatidylinositol kinase, putative 0.024 0.0116 0.0333
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.121 0.0727 0.2094
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.121 0.0727 1
Loa Loa (eye worm) phosphatidylinositol kinase 0.024 0.0116 0.1592
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0294 0.015 0.0556

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7 uM Oxidative inactivation of lymphoid tyrosine phosphatase by DiFMUP assay ChEMBL. 21129966
Kinact (binding) = 0.0472 /min Oxidative inactivation of lymphoid tyrosine phosphatase by DiFMUP assay ChEMBL. 21129966

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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