Detailed information for compound 378806

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1521.76 | Formula: C71H96N18O16S2
  • H donors: 18 H acceptors: 16 LogP: -0.99 Rotable bonds: 38
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](NC(=O)CNC(=O)Cc2ccc3c4c2ccc2c4c(cc3)ccc2)CCCN=C(N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)C
  • InChi: 1S/C71H96N18O16S2/c1-5-36(2)59(87-65(100)46(14-9-27-77-71(75)76)81-55(94)32-78-54(93)30-43-21-20-42-19-18-40-11-8-12-41-22-25-45(43)58(42)57(40)41)68(103)86-51-35-107-106-34-50(82-56(95)33-79-63(98)49(31-53(73)92)85-62(97)37(3)80-67(102)52-15-10-28-89(52)70(51)105)66(101)88-60(38(4)90)69(104)83-47(13-6-7-26-72)64(99)84-48(61(74)96)29-39-16-23-44(91)24-17-39/h8,11-12,16-25,36-38,46-52,59-60,90-91H,5-7,9-10,13-15,26-35,72H2,1-4H3,(H2,73,92)(H2,74,96)(H,78,93)(H,79,98)(H,80,102)(H,81,94)(H,82,95)(H,83,104)(H,84,99)(H,85,97)(H,86,103)(H,87,100)(H,88,101)(H4,75,76,77)/t36-,37+,38?,46-,47-,48-,49-,50+,51-,52-,59-,60-/m0/s1
  • InChiKey: CCJDERCRFHAOOQ-SMZNRYPISA-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
Toxoplasma gondii aldehyde dehydrogenase 0.0194 0.1434 1
Giardia lamblia Rrm3p helicase 0.1218 1 0.5
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0096 0.0615 0.0615
Onchocerca volvulus 0.0043 0.0173 0.1264
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0173 0.0173
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0275 0.0275
Mycobacterium ulcerans aldehyde dehydrogenase 0.0194 0.1434 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0221 0.1663 0.1663
Loa Loa (eye worm) hypothetical protein 0.0055 0.0275 0.2016
Brugia malayi beta-lactamase family protein 0.0043 0.0173 0.1264
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.05 0.0333
Mycobacterium leprae Probable lipase LipE 0.0043 0.0173 0.5
Brugia malayi beta-lactamase 0.0043 0.0173 0.1264
Loa Loa (eye worm) ICD-1 protein 0.0082 0.05 0.366
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1218 1 1
Toxoplasma gondii NAC domain-containing protein 0.0082 0.05 0.2597
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.1264
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.1218 1 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0339 0.2482
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.1264
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0173 0.1264
Loa Loa (eye worm) DEAH box polypeptide 35 0.0032 0.0081 0.0593
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0275 0.0275
Brugia malayi beta-lactamase family protein 0.0043 0.0173 0.1264
Echinococcus multilocularis geminin 0.0202 0.15 0.15
Loa Loa (eye worm) MBCTL1 0.0063 0.0339 0.2482
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0275 0.0275
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0096 0.0615 0.0615
Loa Loa (eye worm) beta-lactamase 0.0043 0.0173 0.1264
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0194 0.1434 0.1434
Echinococcus granulosus neuropeptide s receptor 0.1026 0.839 0.839
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0275 0.0275
Brugia malayi mbt repeat family protein 0.0055 0.0275 0.2016
Schistosoma mansoni aldehyde dehydrogenase 0.0194 0.1434 0.1434
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0194 0.1434 0.6533
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0173 0.0173
Onchocerca volvulus 0.0055 0.0275 0.2016
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0275 0.2016
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.1264
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0068 0.0385 0.1101
Schistosoma mansoni hypothetical protein 0.0202 0.15 0.15
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1218 1 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0068 0.0385 0.2819
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0068 0.0385 0.0385
Trypanosoma cruzi transcription factor btf3, putative 0.0082 0.05 0.0333
Brugia malayi Probable ATP-dependent helicase DHX35 0.0032 0.0081 0.0593
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0339 0.0339
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.05 0.0333
Plasmodium vivax basic transcription factor 3b, putative 0.0082 0.05 1
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0096 0.0615 0.0615
Schistosoma mansoni hypothetical protein 0.0096 0.0615 0.0615
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0274 0.2103 1
Schistosoma mansoni aldehyde dehydrogenase 0.0194 0.1434 0.1434
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.1218 1 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0096 0.0615 0.0615
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0096 0.0615 0.0615
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0339 0.0339
Onchocerca volvulus 0.0043 0.0173 0.1264
Brugia malayi beta-NAC-like protein 0.0082 0.05 0.366
Echinococcus multilocularis neuropeptide receptor A26 0.1026 0.839 0.839
Mycobacterium ulcerans aldehyde dehydrogenase 0.0194 0.1434 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0173 0.0173
Echinococcus granulosus neuropeptide receptor A26 0.1026 0.839 0.839
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0068 0.0385 0.1685
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0275 0.0275
Schistosoma mansoni apoptosis regulator bax 0.0096 0.0615 0.0615
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.1264
Schistosoma mansoni transcription factor btf3 0.0082 0.05 0.05
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.1218 1 1
Schistosoma mansoni hypothetical protein 0.1218 1 1
Trypanosoma cruzi transcription factor btf3, putative 0.0082 0.05 0.0333
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.1264
Echinococcus granulosus geminin 0.0202 0.15 0.15
Entamoeba histolytica DNA repair and recombination protein, putative 0.1218 1 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0339 0.0339
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0173 0.5
Brugia malayi mbt repeat family protein 0.0055 0.0275 0.2016
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.05 0.0333
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0275 0.2016
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0068 0.0385 0.1685
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1218 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0068 0.0385 0.0216
Loa Loa (eye worm) hypothetical protein 0.0063 0.0339 0.2482
Echinococcus granulosus transcription factor btf3 0.0082 0.05 0.05
Brugia malayi N-terminal motif family protein 0.0186 0.1366 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0096 0.0615 0.4498
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0068 0.0385 0.0385
Plasmodium falciparum basic transcription factor 3b, putative 0.0082 0.05 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0194 0.1434 0.1434
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0173 0.0173
Schistosoma mansoni hypothetical protein 0.0339 0.2649 0.2649
Echinococcus multilocularis transcription factor btf3 0.0082 0.05 0.05
Loa Loa (eye worm) hypothetical protein 0.0186 0.1366 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0173 0.1264
Trichomonas vaginalis conserved hypothetical protein 0.1218 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0194 0.1434 0.1283
Echinococcus multilocularis neuropeptide s receptor 0.1026 0.839 0.839
Entamoeba histolytica hypothetical protein, conserved 0.1218 1 1
Leishmania major basic transcription factor 3a, putative 0.0082 0.05 0.0333
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.0347 0.2538
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0275 0.0275
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0275 0.0275
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1218 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.1218 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0194 0.1434 1
Trypanosoma brucei transcription factor BTF3, putative 0.0082 0.05 0.0333
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0339 0.0339
Schistosoma mansoni hypothetical protein 0.0202 0.15 0.15
Onchocerca volvulus 0.0043 0.0173 0.1264
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0221 0.1663 0.1663
Loa Loa (eye worm) apoptosis regulator protein 0.0096 0.0615 0.4498
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0339 0.0339
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0068 0.0385 0.0385
Schistosoma mansoni hypothetical protein 0.0096 0.0615 0.0615
Loa Loa (eye worm) hypothetical protein 0.0032 0.0081 0.0593
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0173 0.1264
Loa Loa (eye worm) hypothetical protein 0.0096 0.0615 0.4498
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0186 0.1366 1
Schistosoma mansoni hypothetical protein 0.0096 0.0615 0.0615

Activities

Activity type Activity value Assay description Source Reference
Ka (binding) = -0.00004 M-1 Evaluated for binding constant of the compound with antigen meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP) at 50% methanol content. ChEMBL. 9873479
Ka (binding) = 0.00000097 M-1 Evaluated for binding constant of the compound with antigen meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP) at 40% methanol content. ChEMBL. 9873479
Ka (binding) = 0.0000015 M-1 Evaluated for binding constant of the compound with antigen meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP) at 35% methanol content. ChEMBL. 9873479
Ka (binding) = 0.000007 M-1 Evaluated for binding constant of the compound with antigen meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP) at 30% methanol content. ChEMBL. 9873479
Ka (binding) = 0.000014 M-1 Evaluated for binding constant of the compound with antigen meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP) at 20% methanol content. ChEMBL. 9873479
Ka (binding) = 0.000026 M-1 Evaluated for binding constant of the compound with antigen meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP) at 15% methanol content. ChEMBL. 9873479
Ka (binding) = 0.000042 M-1 Evaluated for binding constant of the compound with antigen meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP) at 5% methanol content. ChEMBL. 9873479
Ka (binding) = 0.000068 M-1 Evaluated for binding constant of the compound with antigen meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP). ChEMBL. 9873479
Ka (binding) = 0.000068 M-1 Evaluated for binding constant of the compound with antigen meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP) at 0% methanol content. ChEMBL. 9873479

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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