Detailed information for compound 284582

Basic information

Technical information
  • TDR Targets ID: 284582
  • Name: 2-[(1S,4R,5S,9R,12S)-9-acetamido-4-carbamoyl- 12-[3-(diaminomethylideneamino)propyl]-11-met hyl-2,10,13,16-tetraoxo-5-phenyl-6,7-dithia-3 ,11,14,17-tetrazacycloheptadec-1-yl]acetic ac id
  • MW: 681.784 | Formula: C27H39N9O8S2
  • H donors: 8 H acceptors: 8 LogP: -3.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C1CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CSS[C@H]([C@H](NC(=O)[C@@H](N1)CC(=O)O)C(=O)N)c1ccccc1)NC(=O)C
  • InChi: 1S/C27H39N9O8S2/c1-14(37)33-17-13-45-46-22(15-7-4-3-5-8-15)21(23(28)41)35-24(42)16(11-20(39)40)34-19(38)12-32-25(43)18(36(2)26(17)44)9-6-10-31-27(29)30/h3-5,7-8,16-18,21-22H,6,9-13H2,1-2H3,(H2,28,41)(H,32,43)(H,33,37)(H,34,38)(H,35,42)(H,39,40)(H4,29,30,31)/t16-,17-,18-,21-,22-/m0/s1
  • InChiKey: ZYOFMQCFYBMZGP-SPAGYVKCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(1S,4R,5S,9R,12S)-9-acetamido-4-carbamoyl-12-(3-guanidinopropyl)-11-methyl-2,10,13,16-tetraoxo-5-phenyl-6,7-dithia-3,11,14,17-tetrazacycloheptadec-1-yl]acetic acid
  • 2-[(1S,4R,5S,9R,12S)-9-acetamido-4-aminocarbonyl-12-[3-[bis(azanyl)methylideneamino]propyl]-11-methyl-2,10,13,16-tetraoxo-5-phenyl-6,7-dithia-3,11,14,17-tetrazacycloheptadec-1-yl]ethanoic acid
  • 2-[(1S,4R,5S,9R,12S)-9-acetamido-4-carbamoyl-12-(3-guanidinopropyl)-2,10,13,16-tetraketo-11-methyl-5-phenyl-6,7-dithia-3,11,14,17-tetrazacycloheptadec-1-yl]acetic acid
  • 2-[(3S,4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-14-methyl-6,9,12,15-tetraoxo-3-phenyl-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
  • 2-[(3S,4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-(3-guanidinopropyl)-14-methyl-6,9,12,15-tetraoxo-3-phenyl-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
  • 2-[(3S,4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-(3-guanidinopropyl)-6,9,12,15-tetraketo-14-methyl-3-phenyl-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
  • 2-[(3S,4R,7S,13S,16R)-16-acetamido-4-aminocarbonyl-13-[3-(diaminomethylideneamino)propyl]-14-methyl-6,9,12,15-tetraoxo-3-phenyl-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) References
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus 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
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
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing 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
Loa Loa (eye worm) hypothetical protein 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
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 cyclin B3 0.0529 0.2815 0.9223
Loa Loa (eye worm) matrixin family protein 0.0874 0.5318 0.9025
Giardia lamblia G2/mitotic-specific cyclin B 0.032 0.1299 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.018 0.0276 1
Entamoeba histolytica cyclin, putative 0.032 0.1299 1
Trichomonas vaginalis cyclin B, putative 0.032 0.1299 1
Schistosoma mansoni integrin alpha 0.0185 0.0313 0.0134
Trypanosoma cruzi cyclin, putative 0.032 0.1299 1
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis cyclins, putative 0.032 0.1299 1
Loa Loa (eye worm) hypothetical protein 0.032 0.1299 0.2172
Leishmania major cyclin 0.032 0.1299 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0529 0.2815 0.3003
Giardia lamblia Cyclin A 0.0196 0.0394 0.1155
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis conserved hypothetical protein 0.0196 0.0394 0.1613
Echinococcus granulosus integrin beta 2 0.028 0.1007 0.1074
Plasmodium vivax protein kinase Crk2 0.018 0.0276 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0394 0.1833 0.5657
Brugia malayi Matrixin family protein 0.0953 0.589 1
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.1718 0.2569
Loa Loa (eye worm) hypothetical protein 0.048 0.2457 0.4147
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.1039 0.1729
Loa Loa (eye worm) matrix metalloproteinase 0.0394 0.1833 0.3083
Echinococcus multilocularis cyclin dependent kinase 1 0.018 0.0276 0.0294
Entamoeba histolytica cyclin, putative 0.0196 0.0394 0.1155
Onchocerca volvulus 0.0559 0.3029 0.4305
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.1433 0.9375 1
Brugia malayi Matrixin family protein 0.0394 0.1833 0.2774
Loa Loa (eye worm) hypothetical protein 0.032 0.1299 0.2172
Brugia malayi Matrixin family protein 0.0394 0.1833 0.2774
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Mycobacterium ulcerans hydrolase 0.048 0.2457 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.048 0.2457 0.3885
Loa Loa (eye worm) hypothetical protein 0.0394 0.1833 0.3083
Echinococcus multilocularis cyclin dependent kinase 0.018 0.0276 0.0294
Schistosoma mansoni cyclins 0.0196 0.0394 0.0429
Echinococcus multilocularis cyclin dependent kinase 5 0.018 0.0276 0.0294
Loa Loa (eye worm) cyclin domain-containing protein 0.0529 0.2815 0.4757
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.032 0.1299 1
Entamoeba histolytica cyclin family protein 0.0196 0.0394 0.1155
Echinococcus multilocularis cyclin b3 0.0196 0.0394 0.042
Brugia malayi Hemopexin family protein 0.0559 0.3029 0.4904
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1433 0.9375 1
Loa Loa (eye worm) hypothetical protein 0.0394 0.1833 0.3083
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Brugia malayi Matrixin family protein 0.0394 0.1833 0.2774
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.018 0.0276 0.0428
Trypanosoma brucei mitotic cyclin 6 0.032 0.1299 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.0262 0.0404
Brugia malayi Cyclin, N-terminal domain containing protein 0.0529 0.2815 0.4523
Echinococcus multilocularis cyclin B 0.032 0.1299 0.1385
Trichomonas vaginalis cyclin D, putative 0.0196 0.0394 0.1613
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Echinococcus granulosus cyclin dependent kinase 5 0.018 0.0276 0.0294
Echinococcus multilocularis cyclin dependent kinase 1 0.018 0.0276 0.0294
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.048 0.2457 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.032 0.1299 0.1822
Schistosoma mansoni hypothetical protein 0.0559 0.3029 1
Trichomonas vaginalis cyclin A, putative 0.032 0.1299 1
Echinococcus granulosus cyclin b3 0.0196 0.0394 0.042
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis cyclin B, putative 0.032 0.1299 1
Mycobacterium leprae PROBABLE HYDROLASE 0.048 0.2457 0.5
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.0313 0.0066
Echinococcus granulosus cyclin B 0.032 0.1299 0.1385
Schistosoma mansoni integrin beta subunit 0.0223 0.0589 0.1138
Brugia malayi Cyclin, N-terminal domain containing protein 0.032 0.1299 0.1822
Entamoeba histolytica cyclin family protein 0.0196 0.0394 0.1155
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.018 0.0276 0.0428
Trypanosoma cruzi CYC2-like cyclin, putative 0.032 0.1299 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0874 0.5318 1
Onchocerca volvulus Matrilysin homolog 0.0874 0.5318 1
Giardia lamblia Hypothetical protein 0.0196 0.0394 0.1155
Echinococcus granulosus cyclin dependent kinase 0.018 0.0276 0.0294
Trichomonas vaginalis CMGC family protein kinase 0.018 0.0276 0.0518
Loa Loa (eye worm) matrixin family protein 0.0953 0.589 1
Trichomonas vaginalis cyclins, putative 0.032 0.1299 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0529 0.2815 0.3003
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.018 0.0276 0.0294
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis cyclins, putative 0.0196 0.0394 0.1613
Loa Loa (eye worm) integrin beta-2 0.0378 0.1718 0.2887
Onchocerca volvulus 0.0394 0.1833 0.133
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis CMGC family protein kinase 0.018 0.0276 0.0518
Trichomonas vaginalis cyclin B, putative 0.032 0.1299 1
Plasmodium falciparum cyclin 0.0196 0.0394 1
Echinococcus granulosus cyclin B3 1 0.0196 0.0394 0.042
Trichomonas vaginalis cyclins, putative 0.032 0.1299 1
Trichomonas vaginalis cyclin D, putative 0.0196 0.0394 0.1613
Schistosoma mansoni cyclin B 0.032 0.1299 0.3715
Echinococcus granulosus cyclin dependent kinase 1 0.018 0.0276 0.0294
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis cyclin B, putative 0.032 0.1299 1
Trypanosoma cruzi cyclin, putative 0.032 0.1299 1
Onchocerca volvulus Matrilysin homolog 0.0394 0.1833 0.133
Echinococcus multilocularis cyclin B3 1 0.0196 0.0394 0.042
Echinococcus multilocularis integrin beta 2 0.028 0.1007 0.1074
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.018 0.0276 0.0428
Trypanosoma cruzi cyclin 6, putative 0.032 0.1299 1
Trichomonas vaginalis cyclin B, putative 0.0196 0.0394 0.1613
Brugia malayi Matrixin family protein 0.0394 0.1833 0.2774
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis cyclins, putative 0.032 0.1299 1
Loa Loa (eye worm) hypothetical protein 0.0394 0.1833 0.3083
Trichomonas vaginalis cyclin B3, putative 0.0196 0.0394 0.1613
Trichomonas vaginalis CMGC family protein kinase 0.018 0.0276 0.0518
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0416 0.1992 0.6234

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.05 uM Inhibition of platelet aggregation in canine platelet rich plasma induced by ADP ChEMBL. 8145226
Ki (binding) = 0.045 uM Tested for inhibition of fibrinogen binding to purified GPIIb/IIIa isolated from human platelets and reconstituted in liposomes ChEMBL. 8145226
Ki (binding) = 0.045 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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