Detailed information for compound 1744003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 709.837 | Formula: C29H43N9O8S2
  • H donors: 8 H acceptors: 8 LogP: -4.68 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=NCCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(SSC[C@@H](C(=O)N1C)NCC(=O)c1ccccc1)(C)C)C(=O)N)N
  • InChi: 1S/C29H43N9O8S2/c1-29(2)23(24(30)43)37-25(44)17(12-22(41)42)36-21(40)14-35-26(45)19(10-7-11-33-28(31)32)38(3)27(46)18(15-47-48-29)34-13-20(39)16-8-5-4-6-9-16/h4-6,8-9,17-19,23,34H,7,10-15H2,1-3H3,(H2,30,43)(H,35,45)(H,36,40)(H,37,44)(H,41,42)(H4,31,32,33)/t17-,18-,19-,23-/m0/s1
  • InChiKey: GQTKXTJVRLZDDD-KGYLXKDPSA-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
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341

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
Giardia lamblia CDC72 0.1505 0.4139 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0846 0.1173
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0265 0.0379 0.042
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0657 0.1568 0.2339
Trichomonas vaginalis PIKK family atypical protein kinase 0.0505 0.1106 0.1593
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.2223 0.6316 1
Trypanosoma brucei N-myristoyltransferase 0.1505 0.4139 1
Echinococcus multilocularis integrin beta 2 0.028 0.0426 0.0421
Schistosoma mansoni N-myristoyltransferase 0.1505 0.4139 0.4068
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0192 0.0157 0.039
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.1505 0.4139 0.4135
Schistosoma mansoni integrin beta subunit 0.0223 0.0252 0.0135
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.0197 0.0227
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0655 0.1562 0.233
Trichomonas vaginalis PIKK family atypical protein kinase 0.0385 0.0743 0.1008
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Echinococcus multilocularis serine protein kinase ATM 0.0179 0.0119 0.0113
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0336 0.0595 0.0769
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0655 0.1562 0.3591
Schistosoma mansoni integrin alpha 0.0185 0.0136 0.0018
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.2223 0.6316 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.3439 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.2223 0.6316 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0265 0.0379 0.0374
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0336 0.0595 0.4825
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.2223 0.6316 1
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0346 0.0624 0.1257
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0336 0.0595 0.0942
Brugia malayi N-myristoyltransferase 2 0.1505 0.4139 0.6552
Loa Loa (eye worm) hypothetical protein 0.0192 0.0157 0.0181
Trichomonas vaginalis PIKK family atypical protein kinase 0.0449 0.0938 0.1322
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.2223 0.6316 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0763 0.1889 0.1791
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.1142 0.3039 0.7021
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0655 0.1562 0.233
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.0723 0.1145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0462 0.0976 0.1384
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0179 0.0119 0.0113
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1417 0.3872 0.613
Onchocerca volvulus 0.0233 0.0283 0.5
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0655 0.1562 0.3148
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0763 0.1889 0.2856
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.1215 0.326 0.5161
Loa Loa (eye worm) N-myristoyltransferase 2 0.1505 0.4139 0.4754
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0846 0.1173
Loa Loa (eye worm) phosphatidylinositol 3 0.3012 0.8706 1
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0336 0.0595 0.059
Trichomonas vaginalis PIKK family atypical protein kinase 0.0505 0.1106 0.1593
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.1505 0.4139 1
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0336 0.0595 0.059
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0179 0.0119 0.0188
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0763 0.1889 0.2856
Trichomonas vaginalis PIKK family atypical protein kinase 0.0535 0.1198 0.1742
Trichomonas vaginalis PIKK family atypical protein kinase 0.0384 0.0742 0.1006
Trichomonas vaginalis set domain proteins, putative 0.0233 0.0283 0.0266
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0336 0.0595 0.0482
Trypanosoma cruzi target of rapamycin kinase 3 0.0535 0.12 0.1744
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0532 0.119 0.201
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0336 0.0595 0.4825
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0336 0.0595 0.0769
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1417 0.3872 0.3869
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.2223 0.6316 1
Treponema pallidum fructose-bisphosphate aldolase 0.0288 0.0449 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.0003 0.5
Brugia malayi glutaminase DH11.1 0.0269 0.0392 0.0621
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0265 0.0379 0.0648
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0655 0.1562 0.1558
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0312 0.0522 0.1002
Giardia lamblia GTOR 0.0655 0.1562 0.3019
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0655 0.1562 0.1461
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0655 0.1562 0.3591
Trichomonas vaginalis PIKK family atypical protein kinase 0.0655 0.1562 0.233
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0265 0.0379 0.0374
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.1505 0.4139 0.6486
Echinococcus granulosus serine protein kinase ATM 0.0179 0.0119 0.0113
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0763 0.1889 0.2856
Trypanosoma brucei N-myristoyl transferase, putative 0.1505 0.4139 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0763 0.1889 0.299
Trichomonas vaginalis PIKK family atypical protein kinase 0.0569 0.1302 0.1909
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.3439 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.0379 0.042
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0655 0.1562 0.233
Trichomonas vaginalis N-myristoyl transferase, putative 0.1505 0.4139 0.6486
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.1505 0.4139 0.4135
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0763 0.1889 0.2856
Loa Loa (eye worm) glutaminase 0.0269 0.0392 0.045
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0655 0.1562 0.2474
Loa Loa (eye worm) hypothetical protein 0.0806 0.2021 0.2321
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0763 0.1889 0.4403
Trichomonas vaginalis PIKK family atypical protein kinase 0.0535 0.1198 0.1742
Trichomonas vaginalis glutaminase, putative 0.0269 0.0392 0.0441
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.0379 0.042
Trichomonas vaginalis PIKK family atypical protein kinase 0.0415 0.0835 0.1156
Brugia malayi Pre-SET motif family protein 0.0205 0.0197 0.0313
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0336 0.0595 0.1185
Trichomonas vaginalis PIKK family atypical protein kinase 0.0505 0.1106 0.1593
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.2223 0.6316 1
Loa Loa (eye worm) integrin beta-2 0.0378 0.0723 0.0831
Trichomonas vaginalis PIKK family atypical protein kinase 0.0384 0.0742 0.1006
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.1505 0.4139 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0265 0.0379 0.0648
Trichomonas vaginalis PIKK family atypical protein kinase 0.0655 0.1562 0.233
Echinococcus multilocularis Zinc finger, PHD finger 0.0336 0.0595 0.059
Loa Loa (eye worm) glutaminase 2 0.0269 0.0392 0.045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0505 0.1106 0.1593
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1417 0.3872 0.3869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.0379 0.042
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0763 0.1889 0.2856
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0655 0.1562 0.1558
Trichomonas vaginalis PIKK family atypical protein kinase 0.0535 0.1198 0.1742
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0265 0.0379 0.042
Loa Loa (eye worm) phosphatidylinositol 3 0.0655 0.1562 0.1795
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0535 0.12 0.2183
Schistosoma mansoni fkbp-rapamycin associated protein 0.0179 0.0119 0.0000000037752
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.0439 0.0505
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.1569 0.4333 0.68
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0336 0.0595 0.0575
Loa Loa (eye worm) phosphatidylinositol 3 0.0657 0.1568 0.1802
Trypanosoma cruzi N-myristoyl transferase, putative 0.1505 0.4139 0.6486
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0179 0.0119 0.0113
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0336 0.0595 0.059
Trichomonas vaginalis PIKK family atypical protein kinase 0.0415 0.0835 0.1156
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.099 0.2579 0.3969
Trichomonas vaginalis PIKK family atypical protein kinase 0.0225 0.026 0.0227
Loa Loa (eye worm) hypothetical protein 0.0179 0.0119 0.0136
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Echinococcus granulosus integrin beta 2 0.028 0.0426 0.0421
Trichomonas vaginalis PIKK family atypical protein kinase 0.0535 0.1198 0.1742
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0336 0.0595 0.0769
Mycobacterium ulcerans glutaminase 0.0269 0.0392 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0535 0.12 0.2689
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.0379 0.042
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0336 0.0595 0.0769
Trichomonas vaginalis PIKK family atypical protein kinase 0.0535 0.1198 0.1742
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0655 0.1562 0.3148
Trichomonas vaginalis PIKK family atypical protein kinase 0.0265 0.0379 0.042
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.1417 0.3872 0.4448
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0336 0.0595 0.0769
Trichomonas vaginalis PIKK family atypical protein kinase 0.0384 0.0742 0.1006
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Trypanosoma cruzi N-myristoyl transferase, putative 0.1505 0.4139 0.6486
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.1569 0.4333 0.68
Trichomonas vaginalis PIKK family atypical protein kinase 0.0385 0.0743 0.1008
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1797 0.5023 0.7913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0385 0.0743 0.1008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0419 0.0846 0.1173
Trichomonas vaginalis PIKK family atypical protein kinase 0.0505 0.1106 0.1593
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0179 0.0119 0.0188
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0655 0.1562 0.233
Trichomonas vaginalis PIKK family atypical protein kinase 0.0505 0.1106 0.1593
Leishmania major phosphatidylinositol 3-kinase, putative 0.0336 0.0595 0.0575
Loa Loa (eye worm) hypothetical protein 0.0145 0.0016 0.0018
Entamoeba histolytica hypothetical protein 0.1797 0.5023 0.7913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Trichomonas vaginalis PIKK family atypical protein kinase 0.0385 0.0743 0.1008
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0763 0.1889 0.2856
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.0136 0.0216
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0336 0.0595 0.0769
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0265 0.0379 0.0263
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0336 0.0595 0.0482
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0336 0.0595 0.0684
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.2118 0.5996 0.9483
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Trichomonas vaginalis N-myristoyl transferase, putative 0.0989 0.2574 0.3962
Schistosoma mansoni glutaminase 0.0269 0.0392 0.0277
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0336 0.0595 0.0769
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.0449 0.0532
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0265 0.0379 0.06
Loa Loa (eye worm) phosphatidylinositol 3 0.0265 0.0379 0.0435
Toxoplasma gondii target of rapamycin (TOR), putative 0.0505 0.1106 1
Trichomonas vaginalis conserved hypothetical protein 0.0192 0.0157 0.0062
Leishmania major N-myristoyl transferase, putative 0.1505 0.4139 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0655 0.1562 0.233
Trichomonas vaginalis PIKK family atypical protein kinase 0.0505 0.1106 0.1593

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.035 uM Tested for inhibition of fibrinogen binding to purified GPIIb/IIIa isolated from human platelets and reconstituted in liposomes ChEMBL. 8145226

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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