Detailed information for compound 282889

Basic information

Technical information
  • TDR Targets ID: 282889
  • Name: 2-[(1S,4R,5R,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-FHHGAAIESA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(1S,4R,5R,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,5R,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,5R,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-[(3R,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-[(3R,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-[(3R,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-[(3R,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, 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 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
Echinococcus multilocularis integrin beta 2 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 japonicum Integrin beta-PS precursor, putative 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
Echinococcus granulosus integrin alpha 3 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 alpha pat-2 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
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin alpha pat-2 precursor 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
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
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
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.0313 0.0066
Echinococcus multilocularis integrin beta 2 0.028 0.1007 0.1074
Mycobacterium leprae PROBABLE HYDROLASE 0.048 0.2457 0.5
Onchocerca volvulus Matrilysin homolog 0.0394 0.1833 0.133
Trypanosoma cruzi cyclin, putative 0.032 0.1299 1
Mycobacterium ulcerans hydrolase 0.048 0.2457 0.5
Entamoeba histolytica cyclin, putative 0.032 0.1299 1
Loa Loa (eye worm) hypothetical protein 0.032 0.1299 0.2172
Loa Loa (eye worm) hypothetical protein 0.0394 0.1833 0.3083
Trichomonas vaginalis cyclin D, putative 0.0196 0.0394 0.1613
Schistosoma mansoni cyclin B3 0.0529 0.2815 0.9223
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.018 0.0276 0.0428
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.1039 0.1729
Leishmania major cyclin 0.032 0.1299 1
Schistosoma mansoni integrin alpha 0.0185 0.0313 0.0134
Trichomonas vaginalis cyclin B, putative 0.032 0.1299 1
Trichomonas vaginalis cyclins, putative 0.032 0.1299 1
Giardia lamblia Cyclin A 0.0196 0.0394 0.1155
Trichomonas vaginalis cyclin B3, putative 0.0196 0.0394 0.1613
Echinococcus multilocularis cyclin b3 0.0196 0.0394 0.042
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.018 0.0276 0.0428
Schistosoma mansoni hypothetical protein 0.0559 0.3029 1
Onchocerca volvulus 0.0394 0.1833 0.133
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis conserved hypothetical protein 0.0196 0.0394 0.1613
Brugia malayi Cyclin, N-terminal domain containing protein 0.0529 0.2815 0.4523
Trypanosoma cruzi CYC2-like cyclin, putative 0.032 0.1299 1
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.1718 0.2569
Trypanosoma cruzi cyclin 6, putative 0.032 0.1299 1
Trypanosoma brucei mitotic cyclin 6 0.032 0.1299 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0416 0.1992 0.6234
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0529 0.2815 0.3003
Trichomonas vaginalis cyclin B, putative 0.0196 0.0394 0.1613
Schistosoma mansoni cyclins 0.0196 0.0394 0.0429
Echinococcus granulosus cyclin dependent kinase 5 0.018 0.0276 0.0294
Brugia malayi Matrixin family protein 0.0394 0.1833 0.2774
Brugia malayi Matrixin family protein 0.0394 0.1833 0.2774
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Brugia malayi Matrixin family protein 0.0394 0.1833 0.2774
Trichomonas vaginalis cyclin B, putative 0.032 0.1299 1
Echinococcus granulosus cyclin b3 0.0196 0.0394 0.042
Echinococcus granulosus cyclin B3 1 0.0196 0.0394 0.042
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis cyclin B, putative 0.032 0.1299 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0529 0.2815 0.4757
Schistosoma mansoni cyclin B 0.032 0.1299 0.3715
Trichomonas vaginalis CMGC family protein kinase 0.018 0.0276 0.0518
Trichomonas vaginalis cyclins, putative 0.032 0.1299 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.018 0.0276 1
Trichomonas vaginalis cyclins, putative 0.032 0.1299 1
Echinococcus granulosus cyclin dependent kinase 1 0.018 0.0276 0.0294
Echinococcus multilocularis cyclin B3 1 0.0196 0.0394 0.042
Entamoeba histolytica cyclin family protein 0.0196 0.0394 0.1155
Trichomonas vaginalis CMGC family protein kinase 0.018 0.0276 0.0518
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.018 0.0276 0.0294
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Giardia lamblia G2/mitotic-specific cyclin B 0.032 0.1299 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.048 0.2457 0.5
Loa Loa (eye worm) hypothetical protein 0.032 0.1299 0.2172
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Plasmodium falciparum cyclin 0.0196 0.0394 1
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.032 0.1299 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.048 0.2457 0.3885
Echinococcus granulosus integrin beta 2 0.028 0.1007 0.1074
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis cyclin A, putative 0.032 0.1299 1
Echinococcus multilocularis cyclin dependent kinase 0.018 0.0276 0.0294
Loa Loa (eye worm) hypothetical protein 0.0178 0.0262 0.0404
Trichomonas vaginalis cyclins, putative 0.0196 0.0394 0.1613
Echinococcus multilocularis cyclins 0.0196 0.0394 0.042
Trichomonas vaginalis CMGC family protein kinase 0.018 0.0276 0.0518
Entamoeba histolytica cyclin, putative 0.0196 0.0394 0.1155
Onchocerca volvulus Matrix metalloproteinase homolog 0.0874 0.5318 1
Trypanosoma cruzi cyclin, putative 0.032 0.1299 1
Loa Loa (eye worm) matrix metalloproteinase 0.0394 0.1833 0.3083
Brugia malayi Cyclin, N-terminal domain containing protein 0.032 0.1299 0.1822
Echinococcus granulosus cyclin dependent kinase 0.018 0.0276 0.0294
Trichomonas vaginalis cyclin D, putative 0.0196 0.0394 0.1613
Echinococcus multilocularis cyclin dependent kinase 5 0.018 0.0276 0.0294
Echinococcus multilocularis cyclin B 0.032 0.1299 0.1385
Echinococcus granulosus cyclins 0.0196 0.0394 0.042
Brugia malayi Matrixin family protein 0.0394 0.1833 0.2774
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.1433 0.9375 1
Loa Loa (eye worm) hypothetical protein 0.0394 0.1833 0.3083
Loa Loa (eye worm) matrixin family protein 0.0874 0.5318 0.9025
Giardia lamblia Hypothetical protein 0.0196 0.0394 0.1155
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1433 0.9375 1
Entamoeba histolytica cyclin family protein 0.0196 0.0394 0.1155
Brugia malayi Cyclin, N-terminal domain containing protein 0.032 0.1299 0.1822
Loa Loa (eye worm) integrin beta-2 0.0378 0.1718 0.2887
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0394 0.1833 0.5657
Schistosoma mansoni integrin beta subunit 0.0223 0.0589 0.1138
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0529 0.2815 0.3003
Echinococcus multilocularis cyclin dependent kinase 1 0.018 0.0276 0.0294
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.018 0.0276 0.0428
Onchocerca volvulus 0.0559 0.3029 0.4305
Loa Loa (eye worm) hypothetical protein 0.048 0.2457 0.4147
Echinococcus granulosus cyclin B 0.032 0.1299 0.1385
Trichomonas vaginalis cyclin B, putative 0.032 0.1299 1
Echinococcus multilocularis cyclin dependent kinase 1 0.018 0.0276 0.0294
Loa Loa (eye worm) hypothetical protein 0.0394 0.1833 0.3083
Trichomonas vaginalis cyclins, putative 0.032 0.1299 1
Onchocerca volvulus Matrilysin homolog 0.0874 0.5318 1
Brugia malayi Hemopexin family protein 0.0559 0.3029 0.4904
Loa Loa (eye worm) matrixin family protein 0.0953 0.589 1
Plasmodium vivax protein kinase Crk2 0.018 0.0276 0.5
Brugia malayi Matrixin family protein 0.0953 0.589 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.098 uM Inhibition of platelet aggregation in canine platelet rich plasma induced by ADP ChEMBL. 8145226
Ki (binding) = 0.125 uM Tested for inhibition of fibrinogen binding to purified GPIIb/IIIa isolated from human platelets and reconstituted in liposomes ChEMBL. 8145226
Ki (binding) = 0.125 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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