Detailed information for compound 408302

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3367.94 | Formula: C162H232N38O37S2
  • H donors: 36 H acceptors: 31 LogP: -2.41 Rotable bonds: 122
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCCN)CCCCN)Cc1c[nH]c2c1cccc2)CCCCN)CCSC)CCCN=C(N)N)CCCN=C(N)N)CC(=O)N)CCC(=O)N)Cc1ccccc1)Cc1c[nH]c2c1cccc2)[C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(CSC1CC(=O)N(C1=O)CCC(=O)O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@@H]1C(=CC2C([C@]1(O)[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@@]3(CO[C@@H]3C[C@@H]([C@]1(C(=O)[C@@H]2OC(=O)C)C)O)OC(=O)C)(C)C)C)N)CCCN=C(N)N)CCC(=O)N
  • InChi: 1S/C162H232N38O37S2/c1-12-87(3)127(198-146(221)112(61-63-122(169)205)189-138(213)105(57-38-70-178-156(172)173)183-124(207)79-98(167)85-239-118-81-125(208)200(153(118)228)73-64-126(209)234-131(129(93-43-20-15-21-44-93)199-137(212)94-45-22-16-23-46-94)155(230)235-134-89(5)75-101-130(233-90(6)201)133(210)160(10)119(203)82-120-161(86-232-120,237-91(7)202)132(160)135(162(134,231)159(101,8)9)236-154(229)95-47-24-17-25-48-95)151(226)192-108(56-33-37-69-166)145(220)197-128(88(4)13-2)152(227)196-116(78-97-84-182-103-52-29-27-50-100(97)103)149(224)193-114(76-92-41-18-14-19-42-92)147(222)190-111(60-62-121(168)204)143(218)195-117(80-123(170)206)150(225)188-110(59-40-72-180-158(176)177)140(215)186-109(58-39-71-179-157(174)175)141(216)191-113(65-74-238-11)144(219)185-107(55-32-36-68-165)142(217)194-115(77-96-83-181-102-51-28-26-49-99(96)102)148(223)187-106(54-31-35-67-164)139(214)184-104(136(171)211)53-30-34-66-163/h14-29,41-52,75,83-84,87-88,98,101,104-120,127-132,134-135,181-182,203,231H,12-13,30-40,53-74,76-82,85-86,163-167H2,1-11H3,(H2,168,204)(H2,169,205)(H2,170,206)(H2,171,211)(H,183,207)(H,184,214)(H,185,219)(H,186,215)(H,187,223)(H,188,225)(H,189,213)(H,190,222)(H,191,216)(H,192,226)(H,193,224)(H,194,217)(H,195,218)(H,196,227)(H,197,220)(H,198,221)(H,199,212)(H4,172,173,178)(H4,174,175,179)(H4,176,177,180)/t87-,88-,98?,101?,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118?,119-,120+,127-,128-,129-,130+,131+,132-,134+,135-,160+,161-,162+/m0/s1
  • InChiKey: IMMBTOZNBBNKMQ-PVPBUJEISA-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
Echinococcus multilocularis GPCR, family 2 0.0065 0.159 0.159
Toxoplasma gondii 6-phosphofructokinase 0.006 0.1414 0.2721
Mycobacterium ulcerans 6-phosphofructokinase 0.0223 0.7236 1
Treponema pallidum phosphoglycerate kinase 0.0166 0.5198 0.6499
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.1439 0.1989
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0255 0.049
Schistosoma mansoni hypothetical protein 0.0165 0.5172 0.5172
Loa Loa (eye worm) hypothetical protein 0.0028 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.0044 0.0827 0.0827
Trypanosoma brucei phosphoglycerate kinase 0.0061 0.1439 0.1989
Toxoplasma gondii phosphofructokinase PFKII 0.006 0.1414 0.2721
Plasmodium vivax RNA helicase-1, putative 0.015 0.4641 0.8929
Trichomonas vaginalis phosphofructokinase, putative 0.0223 0.7236 1
Trichomonas vaginalis phosphofructokinase, putative 0.006 0.1414 0.1955
Toxoplasma gondii phosphofructokinase domain-containing protein 0.006 0.1414 0.2721
Plasmodium vivax 6-phosphofructokinase, putative 0.006 0.1414 0.2721
Loa Loa (eye worm) hypothetical protein 0.0166 0.5198 0.5198
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0255 0.0352
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.03 1 1
Brugia malayi follicle stimulating hormone receptor 0.0249 0.8174 1
Trypanosoma brucei phosphoglycerate kinase 0.0166 0.5198 0.7184
Schistosoma mansoni 6-phosphofructokinase 0.0223 0.7236 0.7236
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0255 0.0352
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0166 0.5198 0.7184
Trichomonas vaginalis phosphofructokinase, putative 0.0223 0.7236 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.4295 0.4295
Loa Loa (eye worm) hypothetical protein 0.0046 0.0901 0.0901
Plasmodium falciparum phosphoglycerate kinase 0.0166 0.5198 1
Loa Loa (eye worm) phosphofructokinase 0.0223 0.7236 0.7236
Schistosoma mansoni 6-phosphofructokinase 0.0223 0.7236 0.7236
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.159 0.159
Trichomonas vaginalis phosphofructokinase, putative 0.006 0.1414 0.1955
Echinococcus multilocularis geminin 0.0165 0.5172 0.5172
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0642 0.0642
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0054 0.0054
Schistosoma mansoni hypothetical protein 0.0065 0.159 0.159
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0223 0.7236 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.015 0.4641 0.4641
Loa Loa (eye worm) 6-phosphofructokinase 0.0223 0.7236 0.7236
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.1557 0.1557
Schistosoma mansoni hypothetical protein 0.0065 0.159 0.159
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0223 0.7236 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.015 0.4641 0.6414
Treponema pallidum ATP-dependent RNA helicase 0.015 0.4641 0.5543
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0266 0.0266
Giardia lamblia Translation initiation factor eIF-4A, putative 0.015 0.4641 0.8929
Leishmania major ATP-dependent phosphofructokinase 0.0223 0.7236 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0166 0.5198 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.015 0.4641 0.4641
Plasmodium falciparum importin beta, putative 0.0028 0.0266 0.0511
Trichomonas vaginalis phosphofructokinase, putative 0.0223 0.7236 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0075 0.0104
Loa Loa (eye worm) hypothetical protein 0.0041 0.0736 0.0736
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.015 0.4641 0.6414
Schistosoma mansoni bromodomain containing protein 0.0068 0.1695 0.1695
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0255 0.049
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.015 0.4641 0.6414
Echinococcus multilocularis zinc finger protein 0.0021 0.0013 0.0013
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0127 0.0127
Brugia malayi 6-phosphofructokinase 0.0223 0.7236 0.8852
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0266 0.0367
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.1439 0.1989
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0255 0.049
Echinococcus granulosus phosphoglycerate kinase 1 0.0166 0.5198 0.5198
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.015 0.4641 0.6414
Plasmodium vivax 6-phosphofructokinase, putative 0.006 0.1414 0.2721
Schistosoma mansoni importin beta-1 0.0028 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.0028 0.0255 0.0255
Schistosoma mansoni hypothetical protein 0.0065 0.159 0.159
Entamoeba histolytica phosphofructokinase, putative 0.0223 0.7236 1
Schistosoma mansoni phosphoglycerate kinase 0.0166 0.5198 0.5198
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.006 0.1414 0.2721
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.3973 0.3973
Brugia malayi hypothetical protein 0.0028 0.0255 0.0312
Loa Loa (eye worm) hypothetical protein 0.0076 0.1981 0.1981
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0166 0.5198 0.5
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0223 0.7236 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0223 0.7236 1
Schistosoma mansoni hypothetical protein 0.0141 0.4295 0.4295
Entamoeba histolytica phosphoglycerate kinase, putative 0.0166 0.5198 0.7184
Plasmodium vivax phosphoglycerate kinase, putative 0.0166 0.5198 1
Schistosoma mansoni zinc finger protein 0.0021 0.0013 0.0013
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.159 0.159
Brugia malayi Calcitonin receptor-like protein seb-1 0.0206 0.6625 0.8105
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0255 0.0352
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0075 0.0104
Leishmania major eukaryotic initiation factor 4a, putative 0.015 0.4641 0.6414
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.015 0.4641 0.8929
Trichomonas vaginalis phosphofructokinase, putative 0.0223 0.7236 1
Brugia malayi eukaryotic initiation factor 4A 0.015 0.4641 0.5678
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0166 0.5198 1
Brugia malayi RNA, U transporter 1 0.008 0.2121 0.2594
Trichomonas vaginalis phosphofructokinase, putative 0.006 0.1414 0.1955
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.1439 0.1989
Brugia malayi Phosphoglycerate kinase 0.0166 0.5198 0.6359
Schistosoma mansoni hypothetical protein 0.0022 0.0054 0.0054
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.4295 0.5254
Leishmania major hypothetical protein, conserved 0.0028 0.0255 0.0352
Echinococcus granulosus zinc finger protein 0.0021 0.0013 0.0013
Brugia malayi 6-phosphofructokinase 0.0223 0.7236 0.8852
Leishmania major phosphoglycerate kinase B, cytosolic 0.0166 0.5198 0.7184
Entamoeba histolytica phosphofructokinase, putative 0.0223 0.7236 1
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0166 0.5198 0.2146
Trichomonas vaginalis phosphofructokinase, putative 0.006 0.1414 0.1955
Echinococcus granulosus eukaryotic initiation factor 4A III 0.015 0.4641 0.4641
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.015 0.4641 0.6414
Plasmodium falciparum eukaryotic initiation factor 4A 0.015 0.4641 0.8929
Giardia lamblia Phosphoglycerate kinase 0.0166 0.5198 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.015 0.4641 0.4641
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.015 0.4641 0.4641
Echinococcus granulosus GPCR family 2 0.0065 0.159 0.159
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.1439 0.1989
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0166 0.5198 0.7184
Schistosoma mansoni hypothetical protein 0.03 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.015 0.4641 0.6414
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.006 0.1414 0.2721
Loa Loa (eye worm) 6-phosphofructokinase 0.0223 0.7236 0.7236
Trichomonas vaginalis 6-phosphofructokinase, putative 0.006 0.1414 0.1955
Trichomonas vaginalis phosphofructokinase, putative 0.006 0.1414 0.1955
Trypanosoma brucei phosphoglycerate kinase, putative 0.0061 0.1439 0.1989
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.006 0.1414 0.1955
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.159 0.159
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0127 0.0127
Leishmania major eukaryotic initiation factor 4a, putative 0.015 0.4641 0.6414
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0075 0.0104
Schistosoma mansoni hypothetical protein 0.0165 0.5172 0.5172
Schistosoma mansoni hypothetical protein 0.0065 0.159 0.159
Echinococcus granulosus importin subunit beta 1 0.0028 0.0266 0.0266
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0061 0.1439 0.1989
Plasmodium vivax importin-beta 2, putative 0.0028 0.0266 0.0511
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.1557 0.1557
Echinococcus granulosus 6 phosphofructokinase 0.0223 0.7236 0.7236
Chlamydia trachomatis phosphoglycerate kinase 0.0166 0.5198 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0166 0.5198 0.7184
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0223 0.7236 1
Brugia malayi Bromodomain containing protein 0.0041 0.0734 0.0897
Brugia malayi Latrophilin receptor protein 2 0.0065 0.159 0.1945
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0166 0.5198 0.7184
Leishmania major phosphoglycerate kinase C, glycosomal 0.0166 0.5198 0.7184
Trypanosoma brucei phosphoglycerate kinase 0.0166 0.5198 0.7184
Loa Loa (eye worm) hypothetical protein 0.0206 0.6625 0.6625
Echinococcus multilocularis snurportin 1 0.03 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0642 0.0642
Echinococcus granulosus geminin 0.0165 0.5172 0.5172
Entamoeba histolytica phosphofructokinase, putative 0.0223 0.7236 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.159 0.159
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0127 0.0127
Brugia malayi PHD-finger family protein 0.0027 0.0218 0.0267
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0206 0.6625 0.8105
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.015 0.4641 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0249 0.8174 0.8174
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.1439 0.1989
Brugia malayi MH2 domain containing protein 0.0132 0.3973 0.4861
Trichomonas vaginalis phosphofructokinase, putative 0.006 0.1414 0.1955
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0255 0.049
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.159 0.159
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.159 0.159
Echinococcus multilocularis 6 phosphofructokinase 0.0223 0.7236 0.7236
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.015 0.4641 0.6414
Brugia malayi Importin beta-1 subunit 0.0028 0.0266 0.0325
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0075 0.0104
Leishmania major importin beta-1 subunit, putative 0.0023 0.0075 0.0104
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.3973 0.3973
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0266 0.0511
Brugia malayi Phosphoglycerate kinase 0.0061 0.1439 0.1761
Brugia malayi Bromodomain containing protein 0.0081 0.2146 0.2626
Entamoeba histolytica hypothetical protein 0.0023 0.0075 0.0104
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.006 0.1414 0.2721
Loa Loa (eye worm) hypothetical protein 0.015 0.4641 0.4641
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.159 0.1945
Echinococcus granulosus eukaryotic initiation factor 4A 0.015 0.4641 0.4641
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0206 0.6625 0.6625
Brugia malayi phosphofructokinase 0.0223 0.7236 0.8852
Echinococcus multilocularis phosphoglycerate kinase 1 0.0166 0.5198 0.5198
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0266 0.0367
Schistosoma mansoni phosphoglycerate kinase 0.0166 0.5198 0.5198

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) < 0.015 uM Antiproliferative activity against human A549 cell line by MTT assay after 72 hrs ChEMBL. 16513344
IC50 (functional) < 0.015 uM Antiproliferative activity against human A549 cell line by MTT assay after 72 hrs ChEMBL. 16513344
IC50 (functional) < 0.017 uM Antiproliferative activity against human MCF7 cell line by MTT assay after 72 hrs ChEMBL. 16513344
IC50 (functional) < 0.017 uM Antiproliferative activity against human MCF7 cell line by MTT assay after 72 hrs ChEMBL. 16513344
IC50 (functional) = 0.202 uM Antiproliferative activity against human MCF7 cell line by MTT assay after 1 hr ChEMBL. 16513344
IC50 (functional) = 0.202 uM Antiproliferative activity against human MCF7 cell line by MTT assay after 1 hr ChEMBL. 16513344
IC50 (functional) = 0.618 uM Antiproliferative activity against human A549 cell line by MTT assay after 1 hr ChEMBL. 16513344
IC50 (functional) = 0.618 uM Antiproliferative activity against human A549 cell line by MTT assay after 1 hr ChEMBL. 16513344
T1/2 (ADMET) > 8 hr Half life of the compound in tissue culture medium ChEMBL. 16513344

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16513344

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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