Detailed information for compound 935179

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3962.41 | Formula: C179H282N44O57
  • H donors: 51 H acceptors: 59 LogP: -10.7 Rotable bonds: 159
    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)NCCC(=O)N[C@H](C(=O)N)CCCCNC(=O)Cn1nnc(c1)CCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)CC(C)C)CC(C)C)CCC(=O)O)CCC(=O)N)CCC(=O)O)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)N)CC(=O)N)Cc1ccc(cc1)O)CO)CC(C)C)Cc1cnc[nH]1)CO)CC(C)C)CCC(=O)O)CCC(=O)O)CO)CCC(=O)N)CC(=O)N)CCC(=O)N)CCC(=O)N)CCC(=O)O
  • InChi: 1S/C179H282N44O57/c1-22-90(13)144(218-165(269)113(70-87(7)8)208-169(273)122(82-225)216-160(264)116(73-96-78-190-84-193-96)214-172(276)145(91(14)23-2)219-166(270)114(71-88(9)10)209-170(274)123(83-226)217-173(277)146(92(15)227)220-167(271)115(72-94-30-33-97(229)34-31-94)210-164(268)120(77-134(188)237)213-161(265)117(74-131(185)234)194-93(16)228)171(275)205-110(44-54-141(248)249)155(259)201-109(43-53-140(246)247)158(262)215-121(81-224)168(272)204-105(39-49-130(184)233)156(260)212-119(76-133(187)236)162(266)202-104(38-48-129(183)232)152(256)197-102(36-46-127(181)230)150(254)199-106(40-50-137(240)241)153(257)196-101(29-24-26-65-180)149(253)211-118(75-132(186)235)163(267)203-107(41-51-138(242)243)154(258)198-103(37-47-128(182)231)151(255)200-108(42-52-139(244)245)157(261)207-112(69-86(5)6)159(263)206-111(68-85(3)4)148(252)192-67-59-135(238)195-100(147(189)251)28-25-27-66-191-136(239)80-223-79-95(221-222-223)32-55-142(250)280-126-58-60-176(19)124(175(126,17)18)57-61-178(21)125(176)45-35-99-143-98(89(11)12)56-62-179(143,174(278)279)64-63-177(99,178)20/h30-31,33-34,78-79,84-88,90-92,98-126,143-146,224-227,229H,11,22-29,32,35-77,80-83,180H2,1-10,12-21H3,(H2,181,230)(H2,182,231)(H2,183,232)(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,251)(H,190,193)(H,191,239)(H,192,252)(H,194,228)(H,195,238)(H,196,257)(H,197,256)(H,198,258)(H,199,254)(H,200,255)(H,201,259)(H,202,266)(H,203,267)(H,204,272)(H,205,275)(H,206,263)(H,207,261)(H,208,273)(H,209,274)(H,210,268)(H,211,253)(H,212,260)(H,213,265)(H,214,276)(H,215,262)(H,216,264)(H,217,277)(H,218,269)(H,219,270)(H,220,271)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,278,279)/t90-,91-,92+,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,143+,144-,145-,146-,176-,177+,178+,179-/m0/s1
  • InChiKey: PNZWTFKZPLGGHC-ZPDGMRAJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 GP41 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus GP41   124 aa 100 aa 22.0 %
Cryptosporidium parvum hypothetical protein GP41   124 aa 108 aa 18.5 %
Leishmania braziliensis hypothetical protein, conserved GP41   124 aa 107 aa 29.0 %
Leishmania mexicana hypothetical protein, conserved GP41   124 aa 105 aa 29.5 %
Trichomonas vaginalis hypothetical protein GP41   124 aa 110 aa 23.6 %
Neospora caninum Sec7 domain containing protein, related GP41   124 aa 124 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0109 0.0538
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0082 0.054
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Echinococcus multilocularis transportin 1 0.0006 0.0003 0.0014
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0008 0.0008
Trichomonas vaginalis ran, putative 0.0022 0.0082 0.0082
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0412 0.0412
Schistosoma mansoni ran 0.0022 0.0082 0.0405
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0.0015 0.5
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0282 0.1854
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0082 0.0405
Trichomonas vaginalis hypothetical protein 0.0006 0.0003 0.0003
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.012 0.2919
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.012 0.2919
Schistosoma mansoni hypothetical protein 0.0352 0.1662 0.8188
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0049 0.0516
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Loa Loa (eye worm) hypothetical protein 0.0033 0.0134 0.088
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Onchocerca volvulus 0.003 0.012 0.0024
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0197 0.097
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.025 0.1174 1
Schistosoma mansoni cpg binding protein 0.003 0.012 0.059
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0008 0.0008
Schistosoma mansoni ferritin 0.0008 0.0015 0.0074
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0016 0.0081
Schistosoma mansoni cpg binding protein 0.0032 0.0128 0.0631
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0093 0.0093
Schistosoma mansoni flap endonuclease-1 0.0023 0.0084 0.0416
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.012 0.0787
Treponema pallidum bacterioferrin (TpF1) 0.0008 0.0015 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0008 0.0008
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.0412 1
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0008 0.0008
Loa Loa (eye worm) importin-beta domain-containing protein 0.0006 0.0003 0.0019
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0117 0.0579
Leishmania major hypothetical protein, conserved 0.0006 0.0003 0.0071
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Trichomonas vaginalis conserved hypothetical protein 0.025 0.1174 0.1174
Brugia malayi Importin beta-1 subunit 0.003 0.012 0.1272
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0282 0.139
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.0287 0.1412
Echinococcus multilocularis cpg binding protein 0.0032 0.0128 0.0631
Loa Loa (eye worm) RNA binding protein 0.0064 0.0282 0.1854
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0412 0.2031
Trichomonas vaginalis flap endonuclease-1, putative 0.0025 0.0096 0.0096
Schistosoma mansoni hypothetical protein 0.0015 0.0049 0.0241
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0008 0.0008
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0008 0.0008
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0008 0.0008
Brugia malayi RNA binding protein 0.0064 0.0282 0.2982
Schistosoma mansoni importin beta-1 0.003 0.012 0.0593
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0117 0.0579
Trichomonas vaginalis conserved hypothetical protein 0.025 0.1174 0.1174
Onchocerca volvulus Serine\/threonine kinase homolog 0.0091 0.0412 0.3063
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0093 0.2255
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0008 0.0015 0.5
Trichomonas vaginalis conserved hypothetical protein 0.025 0.1174 0.1174
Loa Loa (eye worm) hypothetical protein 0.0015 0.0049 0.0321
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0082 0.1992
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.012 0.474
Brugia malayi TAR-binding protein 0.0064 0.0282 0.2982
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Schistosoma mansoni hypothetical protein 0.0033 0.0134 0.066
Trypanosoma brucei ULK family serine/threonine-protein kinase, putative 0.0006 0.0004 0.0105
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0282 0.139
Schistosoma mansoni importin-beta 2 0.0006 0.0003 0.0014
Trichomonas vaginalis FMN-dependent NADH-azoreductase, putative 0.025 0.1174 0.1174
Echinococcus granulosus translational activator gcn1 0.0006 0.0003 0.0014
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0025 0.0096 0.2327
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0082 0.1992
Schistosoma mansoni apoferritin-2 0.0008 0.0015 0.0074
Echinococcus granulosus GPCR family 2 0.0015 0.0049 0.0241
Plasmodium falciparum importin beta, putative 0.003 0.012 1
Entamoeba histolytica hypothetical protein 0.0025 0.0093 0.0792
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0117 0.0579
Echinococcus multilocularis flap endonuclease 1 0.0025 0.0096 0.0473
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0049 0.0241
Entamoeba histolytica Ran family GTPase 0.0022 0.0082 0.07
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0282 0.139
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0008 0.0015 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.0946 0.6218
Echinococcus multilocularis importin subunit beta 1 0.003 0.012 0.0593
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0082 0.6823
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Echinococcus granulosus importin 5 0.0006 0.0003 0.0014
Giardia lamblia NADPH oxidoreductase, putative 0.0626 0.2972 1
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Giardia lamblia Flap structure-specific endonuclease 0.0025 0.0096 0.0323
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Schistosoma mansoni ferritin 0.0008 0.0015 0.0074
Loa Loa (eye worm) hypothetical protein 0.0048 0.0207 0.1362
Brugia malayi Pre-SET motif family protein 0.0203 0.0946 1
Plasmodium vivax importin-beta 2, putative 0.003 0.012 1
Schistosoma mansoni ferritin 0.0008 0.0015 0.0074
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Echinococcus granulosus expressed protein 0.0008 0.0015 0.0074
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0008 0.0008
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0025 0.0096 0.2327
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0282 0.2982
Echinococcus multilocularis translational activator gcn1 0.0006 0.0003 0.0014
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0091 0.0412 0.2709
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.2095 1 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0091 0.0412 0.3513
Plasmodium falciparum transportin 0.0006 0.0003 0.0243
Trichomonas vaginalis conserved hypothetical protein 0.025 0.1174 0.1174
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0082 0.6823
Echinococcus multilocularis importin 5 0.0006 0.0003 0.0014
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0412 0.0412
Plasmodium vivax flap endonuclease 1, putative 0.0025 0.0096 0.7971
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.003 0.0117 0.0772
Echinococcus granulosus cpg binding protein 0.0032 0.0128 0.0631
Plasmodium vivax SET domain protein, putative 0.003 0.0117 0.9759
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0082 0.0405
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0197 0.097
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0008 0.0008
Mycobacterium ulcerans bacterioferritin BfrB 0.0008 0.0015 0.5
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0025 0.0096 0.3778
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0008 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0134 0.1416
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0197 0.097
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0082 0.0868
Schistosoma mansoni cpg binding protein 0.0032 0.0128 0.0631
Schistosoma mansoni hypothetical protein 0.0429 0.203 1
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Trichomonas vaginalis set domain proteins, putative 0.0231 0.108 0.108
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0626 0.2972 0.2972
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0412 0.0412
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0117 0.4626
Trypanosoma brucei polo-like protein kinase 0.0091 0.0412 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0008 0.0008
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Echinococcus multilocularis ferritin 0.0008 0.0015 0.0074
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Entamoeba histolytica modulator of drug activity B homolog, putative 0.025 0.1174 1
Brugia malayi Flap endonuclease-1 0.0025 0.0096 0.1014
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0082 0.1992
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Schistosoma mansoni hypothetical protein 0.0015 0.0049 0.0241
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Echinococcus granulosus ferritin 0.0008 0.0015 0.0074
Onchocerca volvulus 0.0231 0.108 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0008 0.0015 0.5
Schistosoma mansoni apoferritin-2 0.0008 0.0015 0.0074
Leishmania major GTP-binding protein, putative 0.0022 0.0082 0.1992
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0093 0.0093
Schistosoma mansoni hypothetical protein 0.0015 0.0049 0.0241
Trichomonas vaginalis conserved hypothetical protein 0.0376 0.1774 0.1774
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0412 0.0412
Echinococcus multilocularis expressed protein 0.0008 0.0015 0.0074
Schistosoma mansoni ferritin 0.0008 0.0015 0.0074
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0008 0.0008
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0016 0.0081
Trichomonas vaginalis conserved hypothetical protein 0.025 0.1174 0.1174
Brugia malayi Pre-SET motif family protein 0.003 0.0117 0.1241
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0008 0.0008
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0016 0.0081
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Plasmodium vivax transportin, putative 0.0006 0.0003 0.0243
Loa Loa (eye worm) hypothetical protein 0.003 0.012 0.0791
Schistosoma mansoni hypothetical protein 0.0323 0.1522 0.7496
Trypanosoma brucei Importin-beta N-terminal domain/HEAT-like repeat, putative 0.0006 0.0003 0.0071
Echinococcus granulosus dnaJ subfamily B 0.0429 0.203 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0282 0.1854
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0091 0.0412 0.2031
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0207 0.1362
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0025 0.0124
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0025 0.0124
Giardia lamblia NADPH oxidoreductase, putative 0.0626 0.2972 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0197 0.097
Brugia malayi CXXC zinc finger family protein 0.003 0.012 0.1266
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0207 0.2191
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0282 0.139
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0192 0.0192
Schistosoma mansoni hypothetical protein 0.0015 0.0049 0.0241
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0197 0.1294
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Schistosoma mansoni ran 0.0022 0.0082 0.0405
Entamoeba histolytica Flap nuclease, putative 0.0025 0.0096 0.0817
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0016 0.0081
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0016 0.0081
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0082 0.3234
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0282 0.139
Schistosoma mansoni ferritin light chain 0.0008 0.0015 0.0074
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0197 0.097
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0008 0.0008
Loa Loa (eye worm) flap endonuclease-1 0.0025 0.0096 0.063
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0091 0.0412 1
Echinococcus granulosus snurportin 1 0.0323 0.1522 0.7496
Entamoeba histolytica hypothetical protein 0.025 0.1174 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.0412 1
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0008 0.0008
Echinococcus multilocularis dnaJ subfamily B 0.0429 0.203 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0008 0.0008
Schistosoma mansoni ferritin light chain 0.0008 0.0015 0.0074
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0323 0.1522 1
Loa Loa (eye worm) histone methyltransferase 0.001 0.0025 0.0166
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0117 0.0579
Brugia malayi kap beta 3 protein 0.0006 0.0003 0.0031
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0197 0.2081
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0117 0.0579
Plasmodium falciparum flap endonuclease 1 0.0025 0.0096 0.7971
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0091 0.0412 0.2031
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0282 0.139
Giardia lamblia Kinase, PLK 0.0091 0.0412 0.1387
Brugia malayi serine/threonine-protein kinase plk-2 0.0091 0.0412 0.4357
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Entamoeba histolytica HEAT repeat domain containing protein 0.0006 0.0003 0.0025
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Echinococcus granulosus importin subunit beta 1 0.003 0.012 0.0593
Brugia malayi RNA, U transporter 1 0.0086 0.0387 0.4094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0197 0.097
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0049 0.0321
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0117 0.0579
Trichomonas vaginalis conserved hypothetical protein 0.0626 0.2972 0.2972
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0207 0.2191
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0025 0.0096 0.2327
Echinococcus granulosus transportin 1 0.0006 0.0003 0.0014
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0626 0.2972 0.2972
Loa Loa (eye worm) kap beta 3 protein 0.0006 0.0003 0.0019
Trichomonas vaginalis ferritin, putative 0.0008 0.0015 0.0015
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0049 0.0241
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0117 0.0579
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0049 0.0241
Trichomonas vaginalis conserved hypothetical protein 0.025 0.1174 0.1174
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0197 0.097
Echinococcus multilocularis GPCR, family 2 0.0015 0.0049 0.0241
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0412 0.0412
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0025 0.0261
Leishmania major importin beta-1 subunit, putative 0.0025 0.0093 0.2255
Trichomonas vaginalis modulator of drug activity B, putative 0.025 0.1174 0.1174
Toxoplasma gondii HEAT repeat-containing protein 0.0006 0.0003 0.0115
Toxoplasma gondii HEAT repeat-containing protein 0.0006 0.0003 0.0115
Echinococcus multilocularis geminin 0.0352 0.1662 0.8188
Schistosoma mansoni kinase 0.0046 0.0197 0.0973
Echinococcus multilocularis snurportin 1 0.0323 0.1522 0.7496
Trichomonas vaginalis conserved hypothetical protein 0.025 0.1174 0.1174
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0049 0.0516
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0412 0.0412
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0008 0.0008
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0093 0.0093
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0082 0.0276
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0412 0.0412
Mycobacterium ulcerans bacterioferritin BfrA 0.0008 0.0015 0.5
Echinococcus granulosus tar DNA binding protein 0.0064 0.0282 0.139
Echinococcus granulosus geminin 0.0352 0.1662 0.8188
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0001 0.0007
Trichomonas vaginalis conserved hypothetical protein 0.025 0.1174 0.1174
Trichomonas vaginalis conserved hypothetical protein 0.025 0.1174 0.1174
Giardia lamblia NADPH oxidoreductase, putative 0.0626 0.2972 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0049 0.0241
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0254 1
Echinococcus granulosus flap endonuclease 1 0.0025 0.0096 0.0473
Trichomonas vaginalis helicase, putative 0.0007 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0352 0.1662 0.8188
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0626 0.2972 0.2972

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 25 nM Cytotoxicity against human MT2 cells after 4 days by XTT assay ChEMBL. 25156906
EC50 (binding) = 44.2 nM Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay ChEMBL. 25156906
IC50 (binding) = 8.31 uM Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay ChEMBL. 25156906

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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