Detailed information for compound 1746184

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1327.48 | Formula: C65H90N12O18
  • H donors: 5 H acceptors: 13 LogP: 3.42 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2nc3c(cc(c(c3oc2c(c(=O)c1N)C)C)OC[C@H]1CO1)C(=O)N[C@H]1[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]2N(C(=O)[C@@H](NC1=O)C(C)C)CCC2)C)C)C(C)C)C
  • InChi: 1S/C65H90N12O18/c1-28(2)45-62(87)76-21-17-19-38(76)60(85)72(13)24-41(78)74(15)51(30(5)6)64(89)93-34(11)47(58(83)68-45)70-56(81)37-23-40(92-27-36-26-91-36)32(9)54-49(37)67-50-43(44(66)53(80)33(10)55(50)95-54)57(82)71-48-35(12)94-65(90)52(31(7)8)75(16)42(79)25-73(14)61(86)39-20-18-22-77(39)63(88)46(29(3)4)69-59(48)84/h23,28-31,34-36,38-39,45-48,51-52H,17-22,24-27,66H2,1-16H3,(H,68,83)(H,69,84)(H,70,81)(H,71,82)/t34-,35-,36+,38-,39-,45-,46-,47-,48-,51-,52-/m0/s1
  • InChiKey: FLERDIDECREGNJ-GQNFTQESSA-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
Leishmania major DNA polymerase eta, putative 0.0051 0.012 1
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trichomonas vaginalis flap endonuclease-1, putative 0.003 0.0032 0.0032
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1033 0.1033
Trypanosoma cruzi DNA polymerase eta, putative 0.0051 0.012 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0124 0.2983
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0275 0.1033 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0144 0.1601
Echinococcus granulosus MAM 0.0029 0.0027 0.065
Loa Loa (eye worm) hypothetical protein 0.0039 0.0069 0.0774
Leishmania major DNA polymerase eta, putative 0.0036 0.0057 0.4775
Entamoeba histolytica Flap nuclease, putative 0.003 0.0032 0.0307
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1033 0.1033
Schistosoma mansoni DNA polymerase eta 0.0051 0.012 0.3701
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Giardia lamblia NADPH oxidoreductase, putative 0.0652 0.2579 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1033 0.1033
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0124 0.0416 0.4643
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0124 0.3842
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1033 0.1033
Loa Loa (eye worm) hypothetical protein 0.0029 0.0027 0.0302
Loa Loa (eye worm) hypothetical protein 0.0057 0.0144 0.1601
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0144 0.16
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.2465 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Echinococcus multilocularis transcription factor eb 0.0124 0.0416 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.003 0.0032 0.2647
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0124 0.2983
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0 0.5
Echinococcus multilocularis MAM 0.0029 0.0027 0.065
Brugia malayi Flap endonuclease-1 0.003 0.0032 0.0353
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.047 0.5245
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.003 0.0032 0.2647
Trypanosoma cruzi DNA polymerase eta, putative 0.0036 0.0057 0.4775
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trypanosoma brucei DNA polymerase eta, putative 0.0051 0.012 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0652 0.2579 0.2579
Schistosoma mansoni hypothetical protein 0.0029 0.0027 0.0837
Brugia malayi MH2 domain containing protein 0.0137 0.047 0.5243
Giardia lamblia NADPH oxidoreductase, putative 0.0652 0.2579 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Loa Loa (eye worm) hypothetical protein 0.0029 0.0027 0.0302
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0036 0.0057 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Echinococcus granulosus flap endonuclease 1 0.003 0.0032 0.0761
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0069 0.0774
Schistosoma mansoni flap endonuclease-1 0.0027 0.002 0.0616
Onchocerca volvulus 0.0029 0.0027 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0022 0 0.5
Plasmodium vivax flap endonuclease 1, putative 0.003 0.0032 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0124 0.1386
Brugia malayi Protein kinase domain containing protein 0.0241 0.0897 1
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Plasmodium falciparum flap endonuclease 1 0.003 0.0032 0.5
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0124 0.3842
Loa Loa (eye worm) TK/ALK protein kinase 0.0241 0.0897 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0652 0.2579 0.2579
Echinococcus multilocularis dna polymerase eta 0.0051 0.012 0.2874
Loa Loa (eye worm) hypothetical protein 0.0051 0.012 0.1335
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0124 0.1385
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0275 0.1033 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0323 0.3606
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0124 0.3842
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0378 0.1456 0.1456
Entamoeba histolytica hypothetical protein 0.0275 0.1033 1
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1033 0.1033
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0 0.5
Giardia lamblia Flap structure-specific endonuclease 0.003 0.0032 0.0123
Brugia malayi hypothetical protein 0.0029 0.0027 0.0302
Leishmania major flap endonuclease-1 (FEN-1), putative 0.003 0.0032 0.2647
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Echinococcus granulosus dna polymerase eta 0.0051 0.012 0.2874
Brugia malayi hypothetical protein 0.0101 0.0323 0.3605
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Schistosoma mansoni hypothetical protein 0.0029 0.0027 0.0837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0124 0.2983
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0652 0.2579 0.2579
Loa Loa (eye worm) flap endonuclease-1 0.003 0.0032 0.0353
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1033 0.1033
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Giardia lamblia NADPH oxidoreductase, putative 0.0652 0.2579 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.0414 0.4617
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0144 0.16
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Echinococcus granulosus transcription factor eb 0.0124 0.0416 1
Trichomonas vaginalis FMN-dependent NADH-azoreductase, putative 0.0275 0.1033 0.1033
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0124 0.2983
Schistosoma mansoni eyes absent homolog 0.0101 0.0323 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0323 0.3606
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Loa Loa (eye worm) hypothetical protein 0.0211 0.0774 0.8638
Schistosoma mansoni hypothetical protein 0.0039 0.0069 0.2148
Brugia malayi ImpB/MucB/SamB family protein 0.0051 0.012 0.1334
Loa Loa (eye worm) hypothetical protein 0.0029 0.0027 0.0302
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.1033 0.1033
Onchocerca volvulus 0.0029 0.0027 0.5
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0123 0.0414 0.4617
Trichomonas vaginalis conserved hypothetical protein 0.0652 0.2579 0.2579
Echinococcus multilocularis flap endonuclease 1 0.003 0.0032 0.0761
Mycobacterium ulcerans DNA polymerase IV 0.0022 0 0.5
Trichomonas vaginalis modulator of drug activity B, putative 0.0275 0.1033 0.1033
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.047 0.5245

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 0.05 mg kg-1 Optimal dose per injection , administered ip on days 1, 5, and 9, ip inoculation with 10E5 L1210 cells per CDF1 mouse on day 0. ChEMBL. 3397991
Dose (functional) = 0.3 mg ml-1 Antitumor activity measured as optimal dose, for ip administration of compound and ip inoculation of B16 melanoma. ChEMBL. 3397991
Dose (functional) = 0.6 mg ml-1 Antitumor activity measured as optimal dose,against C26 colon carcinoma. ChEMBL. 3397991
Dose (functional) = 1 mg ml-1 Antitumor activity measured as optimal dose, for sc administration of compound and iv inoculation of B16 melanoma. ChEMBL. 3397991
IC50 (functional) = 0.031 uM Inhibition of synthesis of [5-3H]-uridine into RNA in L1210 cells. ChEMBL. 3397991
IC50 (functional) = 0.06 uM Inhibition of synthesis of [methyl-14C] thymidine into DNA, in L1210 cells. ChEMBL. 3397991
ID50 (functional) = 2 nM In vitro 50% Growth inhibition of sensitive B16 cells. ChEMBL. 3397991
ID50 (functional) = 23.1 nM 50% Inhibition of growth of L1210 cells in culture. ChEMBL. 3397991
ID50 (functional) = 40 nM In vitro 50% Growth inhibition of actinomycin resistant P388/ADR cells ChEMBL. 3397991
ILS (functional) = 70 % Antitumor activity measured as % increase in life span, for sc administration of compound and iv inoculation of B16 melanoma. ChEMBL. 3397991
ILS (functional) = 105 % Antitumor activity measured as % increase in life span, for ip administration of compound and ip inoculation of B16 melanoma. ChEMBL. 3397991
ILS (functional) = 199 % percent increase in median life time (%ILS) measured in mice bearing leukemia L!210 ChEMBL. 3397991
ILS (functional) = 400 % Antitumor activity measured as %ILS against P388/ADR, in ip implanted CDF1 mice, treated ip, qd 1-9 ChEMBL. 3397991
MST (functional) = 39 day Antitumor activity measured as median survival time, for ip administration and ip inoculation of B16 melanoma. ChEMBL. 3397991
MST (functional) = 41.5 day Antitumor activity measured as median survival time,against C26 colon carcinoma. ChEMBL. 3397991
MST (functional) = 45 day Antitumor activity measured as Median survival time in days against P388/ADR, in ip implanted CDF1 mice, treated ip, qd 1-9 ChEMBL. 3397991
MST (functional) = 56 day Antitumor activity measured as median survival time, for sc administration and iv inoculation of B16 melanoma. ChEMBL. 3397991
MST (functional) = 89 day Antitumor activity measured as % increase in life span,against C26 colon carcinoma. ChEMBL. 3397991

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 3397991

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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