Detailed information for compound 1797346

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1148.31 | Formula: C48H61N9O16S4
  • H donors: 10 H acceptors: 14 LogP: 1.14 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccccc1)OS(=O)(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)C
  • InChi: 1S/C48H61N9O16S4/c1-28(58)52-39(22-30-13-15-32(16-14-30)72-76(66,67)68)45(62)54-36(17-19-74-2)44(61)51-26-42(59)53-40(23-31-25-50-35-12-8-7-11-34(31)35)46(63)55-37(18-20-75-3)48(65)57-27-33(73-77(69,70)71)24-41(57)47(64)56-38(43(49)60)21-29-9-5-4-6-10-29/h4-16,25,33,36-41,50H,17-24,26-27H2,1-3H3,(H2,49,60)(H,51,61)(H,52,58)(H,53,59)(H,54,62)(H,55,63)(H,56,64)(H,66,67,68)(H,69,70,71)/t33-,36+,37+,38+,39+,40+,41+/m1/s1
  • InChiKey: PFJWHIGSWOBVHC-FEEVQUIGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0048 0.0164 0.0164
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0319 0.017
Leishmania major mitochondrial DNA polymerase beta 0.0332 0.4538 1
Toxoplasma gondii ABC1 family protein 0.0078 0.0618 1
Mycobacterium leprae conserved hypothetical protein 0.0078 0.0618 0.5
Plasmodium vivax hypothetical protein, conserved 0.0078 0.0618 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0052 0.0226 0.1593
Echinococcus granulosus beta LACTamase domain containing family member 0.0078 0.0618 0.0473
Schistosoma mansoni hypothetical protein 0.0192 0.2375 0.2375
Brugia malayi beta-lactamase family protein 0.0078 0.0618 0.2757
Loa Loa (eye worm) hypothetical protein 0.0078 0.0618 0.0618
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0157 0.1844 0.3871
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0328 0.4463 0.4378
Brugia malayi beta-lactamase 0.0078 0.0618 0.2757
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0078 0.0618 0.0618
Brugia malayi RNA, U transporter 1 0.0183 0.224 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0047 0.0152 0.0679
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0047 0.0152 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0078 0.0618 0.0618
Onchocerca volvulus 0.0078 0.0618 1
Trypanosoma brucei hypothetical protein, conserved 0.0078 0.0618 0.1082
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0319 0.0319
Trichomonas vaginalis penicillin-binding protein, putative 0.0078 0.0618 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0157 0.1844 0.3871
Onchocerca volvulus 0.0078 0.0618 1
Echinococcus multilocularis importin subunit beta 1 0.0064 0.0414 0.0266
Echinococcus granulosus carboxylesterase 5A 0.0132 0.1447 0.1315
Mycobacterium ulcerans hypothetical protein 0.0175 0.2117 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0078 0.0618 0.2757
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.0164 0.0012
Echinococcus multilocularis beta LACTamase domain containing family member 0.0078 0.0618 0.0473
Schistosoma mansoni hypothetical protein 0.0687 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 0.1447 0.1447
Schistosoma mansoni ran 0.0047 0.0152 0.0152
Onchocerca volvulus 0.0058 0.0319 0.3422
Brugia malayi mbt repeat family protein 0.0048 0.0164 0.0731
Schistosoma mansoni ran 0.0047 0.0152 0.0152
Trichomonas vaginalis importin beta-1, putative 0.0052 0.0226 0.1593
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.0618 1
Echinococcus granulosus importin subunit beta 1 0.0064 0.0414 0.0266
Brugia malayi Importin beta-1 subunit 0.0064 0.0414 0.1846
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0078 0.0618 0.0618
Echinococcus multilocularis geminin 0.0192 0.2375 0.2258
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0052 0.0226 0.1593
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 0.1447 0.1447
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0198 0.0198
Brugia malayi Carboxylesterase family protein 0.0132 0.1447 0.6457
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.0164 0.0164
Brugia malayi beta-lactamase family protein 0.0078 0.0618 0.2757
Plasmodium falciparum importin beta, putative 0.0064 0.0414 1
Echinococcus granulosus acetylcholinesterase 0.0132 0.1447 0.1315
Leishmania major hypothetical protein, conserved 0.0078 0.0618 0.1062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0198 0.0046
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0319 0.017
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0267 0.0267
Trypanosoma cruzi importin beta-1 subunit, putative 0.0052 0.0226 0.0191
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0047 0.0152 0.0023
Schistosoma mansoni hypothetical protein 0.0238 0.3083 0.3083
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0047 0.0152 0.0023
Trypanosoma brucei importin beta-1 subunit, putative 0.0064 0.0414 0.0618
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0332 0.4538 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0618 0.0618
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0687 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0496 0.7057 1
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.0618 0.1082
Echinococcus granulosus geminin 0.0192 0.2375 0.2258
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.0164 0.0012
Loa Loa (eye worm) carboxylesterase 0.0132 0.1447 0.1447
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0047 0.0152 0.0152
Loa Loa (eye worm) beta-lactamase 0.0078 0.0618 0.0618
Brugia malayi mbt repeat family protein 0.0048 0.0164 0.0731
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0328 0.4463 0.4378
Schistosoma mansoni hypothetical protein 0.0192 0.2375 0.2375
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0198 0.0046
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0198 0.0046
Echinococcus multilocularis carboxylesterase 5A 0.0132 0.1447 0.1315
Mycobacterium leprae Probable lipase LipE 0.0078 0.0618 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0078 0.0618 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0332 0.4538 1
Echinococcus multilocularis acetylcholinesterase 0.0132 0.1447 0.1315
Toxoplasma gondii hypothetical protein 0.0054 0.0248 0.2058
Loa Loa (eye worm) hypothetical protein 0.0055 0.0267 0.0267
Echinococcus multilocularis snurportin 1 0.0687 1 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0157 0.1844 0.3857
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0267 0.1192
Loa Loa (eye worm) hypothetical protein 0.0132 0.1447 0.1447
Onchocerca volvulus 0.0078 0.0618 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0414 0.0414
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0198 0.0046
Trypanosoma cruzi hypothetical protein, conserved 0.0078 0.0618 0.1082
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0078 0.0618 0.0618
Brugia malayi Carboxylesterase family protein 0.0132 0.1447 0.6457
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.0299 0.0358
Schistosoma mansoni importin beta-1 0.0064 0.0414 0.0414
Loa Loa (eye worm) hypothetical protein 0.0078 0.0618 0.0618
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0267 0.1192
Toxoplasma gondii HEAT repeat-containing protein 0.0064 0.0414 0.5618
Mycobacterium tuberculosis Conserved hypothetical protein 0.0175 0.2117 0.2329
Loa Loa (eye worm) hypothetical protein 0.0078 0.0618 0.0618
Echinococcus granulosus endonuclease exonuclease phosphatase 0.019 0.2342 0.2224
Trypanosoma brucei importin beta-1 subunit, putative 0.0064 0.0414 0.0618
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0198 0.0882
Leishmania major importin beta-1 subunit, putative 0.0052 0.0226 0.0169
Schistosoma mansoni hypothetical protein 0.0328 0.4463 0.4463
Loa Loa (eye worm) hypothetical protein 0.0132 0.1447 0.1447
Entamoeba histolytica hypothetical protein 0.0052 0.0226 1
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.0618 1
Trichomonas vaginalis esterase, putative 0.0078 0.0618 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.019 0.2342 0.2224
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0198 0.0198
Echinococcus granulosus acetylcholinesterase 0.0132 0.1447 0.1315
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0198 0.0198
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0332 0.4538 1
Plasmodium vivax importin-beta 2, putative 0.0064 0.0414 0.5618
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0047 0.0152 0.0023
Trichomonas vaginalis D-aminoacylase, putative 0.0078 0.0618 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0618 0.0618
Echinococcus multilocularis acetylcholinesterase 0.0132 0.1447 0.1315
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0319 0.0319
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.0164 0.0164

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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