Detailed information for compound 335568

Basic information

Technical information
  • TDR Targets ID: 335568
  • Name: (1S,4S,7S,10R)-10-[3-(diaminomethylideneamino )propanoylamino]-7-[3-(diaminomethylideneamin o)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-8-meth yl-4-(naphthalen-2-ylmethyl)-3,6,9-trioxo-12, 13-dithia-2,5,8-triazacyclotetradecane-1-carb oxamide
  • MW: 822.012 | Formula: C38H51N11O6S2
  • H donors: 9 H acceptors: 6 LogP: 0.06 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: Oc1ccc(cc1)CCNC(=O)[C@H]1CSSC[C@H](NC(=O)CCN=C(N)N)C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)Cc1ccc2c(c1)cccc2)CCCN=C(N)N)C
  • InChi: 1S/C38H51N11O6S2/c1-49-31(7-4-16-44-37(39)40)35(54)47-28(20-24-8-11-25-5-2-3-6-26(25)19-24)34(53)48-29(33(52)43-17-14-23-9-12-27(50)13-10-23)21-56-57-22-30(36(49)55)46-32(51)15-18-45-38(41)42/h2-3,5-6,8-13,19,28-31,50H,4,7,14-18,20-22H2,1H3,(H,43,52)(H,46,51)(H,47,54)(H,48,53)(H4,39,40,44)(H4,41,42,45)/t28-,29+,30-,31-/m0/s1
  • InChiKey: MARRJEHZNHPBTI-JVVMDBNWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1S,4S,7S,10R)-10-(3-guanidinopropanoylamino)-7-(3-guanidinopropyl)-N-[2-(4-hydroxyphenyl)ethyl]-8-methyl-4-(2-naphthylmethyl)-3,6,9-trioxo-12,13-dithia-2,5,8-triazacyclotetradecane-1-carboxamide
  • (1S,4S,7S,10R)-10-[(3-guanidino-1-oxopropyl)amino]-7-(3-guanidinopropyl)-N-[2-(4-hydroxyphenyl)ethyl]-8-methyl-4-(2-naphthalenylmethyl)-3,6,9-trioxo-12,13-dithia-2,5,8-triazacyclotetradecane-1-carboxamide
  • (1S,4S,7S,10R)-10-[3-[bis(azanyl)methylideneamino]propanoylamino]-7-[3-[bis(azanyl)methylideneamino]propyl]-N-[2-(4-hydroxyphenyl)ethyl]-8-methyl-4-(naphthalen-2-ylmethyl)-3,6,9-trioxo-12,13-dithia-2,5,8-triazacyclotetradecane-1-carboxamide
  • (1S,4S,7S,10R)-10-(3-guanidinopropanoylamino)-7-(3-guanidinopropyl)-N-[2-(4-hydroxyphenyl)ethyl]-3,6,9-triketo-8-methyl-4-(2-naphthylmethyl)-12,13-dithia-2,5,8-triazacyclotetradecane-1-carboxamide
  • (4S,7S,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-11-methyl-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
  • (4S,7S,10S,13R)-13-(3-guanidinopropanoylamino)-10-(3-guanidinopropyl)-N-[2-(4-hydroxyphenyl)ethyl]-11-methyl-7-(2-naphthylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
  • (4S,7S,10S,13R)-13-[(3-guanidino-1-oxopropyl)amino]-10-(3-guanidinopropyl)-N-[2-(4-hydroxyphenyl)ethyl]-11-methyl-7-(2-naphthylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
  • (4S,7S,10S,13R)-13-(3-guanidinopropanoylamino)-10-(3-guanidinopropyl)-N-[2-(4-hydroxyphenyl)ethyl]-6,9,12-triketo-11-methyl-7-(2-naphthylmethyl)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
  • 1,2-Dithia-5,8,11-triazacyclotetradecane-4-carboxamide, 13-[[3-[(aminoiminomethyl)amino]-1-oxopropyl]amino]-10-[3-[(aminoiminomethyl)amino]propyl]-N-[2-(4-hydroxyphenyl)ethyl]-11-methyl-7-(2-naphthalenylmethyl)-6,9,12-trioxo-, (4S,7S,10S,13R)-
  • AIDS-293139
  • AIDS293139

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-X-C motif) receptor 4 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
Echinococcus multilocularis G-protein coupled receptor, putative chemokine (C-X-C motif) receptor 4 356 aa 332 aa 20.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica cysteine protease, putative 0.0161 0.059 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0117 0.0381 0.1161
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0105 0.0325 0.5
Trypanosoma cruzi cysteine protease, putative 0.0087 0.0239 0.1943
Leishmania major cathepsin L-like protease 0.0161 0.059 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0053 0.0079 0.0079
Plasmodium falciparum plasmepsin IX 0.0172 0.0644 0.1965
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.009 0.009
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Schistosoma mansoni hypothetical protein 0.0044 0.0036 0.0036
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0117 0.0381 0.0381
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Echinococcus granulosus calpain A 0.0055 0.009 0.0117
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0172 0.0644 0.0644
Schistosoma mansoni memapsin-2 (A01 family) 0.0172 0.0644 0.0644
Brugia malayi 6-phosphofructokinase 0.0105 0.0325 0.0419
Onchocerca volvulus 0.0172 0.0644 0.9126
Brugia malayi B-box type zinc-finger protein ncl-1 0.0044 0.0036 0.0046
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0172 0.0644 0.0644
Loa Loa (eye worm) phosphofructokinase 0.0105 0.0325 0.0419
Brugia malayi B-box type zinc-finger protein ncl-1 0.0044 0.0036 0.0046
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0172 0.0644 0.0644
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.0464 0.0464
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0125 0.0161
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Loa Loa (eye worm) NCL-1 protein 0.0044 0.0036 0.0046
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.059 0.1799
Echinococcus multilocularis calpain family protein 1, d 0.0039 0.0013 0.0017
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0161 0.059 0.1799
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Loa Loa (eye worm) B-box zinc finger family protein 0.0044 0.0036 0.0046
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0706 0.2153
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.011 0.0351 0.1069
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0172 0.0644 0.0644
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0452 0.1965 0.2534
Onchocerca volvulus 0.0172 0.0644 0.9126
Echinococcus granulosus cathepsin L cysteine protease 0.0087 0.0239 0.0308
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.1166 0.3555
Schistosoma mansoni hypothetical protein 0.0044 0.0036 0.0036
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0055 0.009 0.0117
Loa Loa (eye worm) hypothetical protein 0.0172 0.0644 0.083
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Brugia malayi hypothetical protein 0.0172 0.0644 0.083
Schistosoma mansoni hypothetical protein 0.0044 0.0036 0.0036
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0729 0.3278 0.4227
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.0464 0.0598
Trypanosoma brucei cysteine peptidase C (CPC) 0.0117 0.0381 0.6226
Schistosoma mansoni dopamine-beta-monooxygenase 0.089 0.4039 0.4039
Mycobacterium ulcerans 6-phosphofructokinase 0.0105 0.0325 0.5
Onchocerca volvulus 0.0161 0.059 0.8354
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.0753 0.2297
Schistosoma mansoni cathepsin F (C01 family) 0.011 0.0351 0.0351
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.0325 0.5516
Brugia malayi cathepsin B-like cysteine proteinase 0.0296 0.123 0.1586
Echinococcus granulosus cathepsin L 0.0087 0.0239 0.0308
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Onchocerca volvulus Glucosylceramidase homolog 0.0185 0.0706 1
Plasmodium falciparum plasmepsin VIII, putative 0.0172 0.0644 0.1965
Loa Loa (eye worm) calpain family protein 1 0.0053 0.0079 0.0102
Schistosoma mansoni 6-phosphofructokinase 0.0105 0.0325 0.0325
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0051 0.0068 0.0087
Trypanosoma cruzi cysteine proteinase, putative 0.0087 0.0239 0.1943
Loa Loa (eye worm) hypothetical protein 0.0729 0.3278 0.4227
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Schistosoma mansoni cathepsin F (C01 family) 0.0161 0.059 0.059
Brugia malayi hypothetical protein 0.0172 0.0644 0.083
Brugia malayi Hypothetical RING finger protein F54G8.4 in chromosome III 0.0044 0.0036 0.0046
Echinococcus granulosus cathepsin b 0.0296 0.123 0.1586
Toxoplasma gondii aspartyl protease ASP3 0.0172 0.0644 0.1965
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0087 0.0239 0.3671
Plasmodium falciparum cysteine proteinase falcipain 3 0.0161 0.059 0.1799
Leishmania major cathepsin L-like protease 0.0161 0.059 1
Entamoeba histolytica cysteine proteinase, putative 0.011 0.0351 0.5946
Onchocerca volvulus 0.0161 0.059 0.8354
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0296 0.123 1
Trypanosoma cruzi cysteine peptidase, putative 0.0051 0.0068 0.0549
Plasmodium falciparum plasmepsin V 0.0172 0.0644 0.1965
Entamoeba histolytica hypothetical protein 0.0044 0.0036 0.0605
Loa Loa (eye worm) fibroinase 0.0161 0.059 0.076
Brugia malayi Cathepsin L-like precursor 0.011 0.0351 0.0452
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0087 0.0239 0.0729
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0161 0.059 0.076
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0296 0.123 0.123
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0087 0.0239 0.1943
Brugia malayi B-box zinc finger family protein 0.0044 0.0036 0.0046
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 0.0325 0.2643
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.1676 0.7756 1
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.0325 0.0992
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Echinococcus granulosus cathepsin l cysteine peptidase 0.0161 0.059 0.076
Schistosoma mansoni hypothetical protein 0.0185 0.0706 0.0706
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0706 0.2153
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0706 0.2153
Plasmodium vivax plasmepsin V, putative 0.0172 0.0644 0.1965
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0283 0.1166 0.1503
Plasmodium vivax unspecified product 0.0087 0.0239 0.0729
Toxoplasma gondii cathepsin CPL 0.0161 0.059 0.1799
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Onchocerca volvulus 0.011 0.0351 0.4967
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0729 0.3278 0.4227
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0706 0.2153
Loa Loa (eye worm) hypothetical protein 0.0296 0.123 0.1586
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0172 0.0644 0.0644
Brugia malayi RNA binding protein 0.0063 0.0125 0.0161
Plasmodium falciparum plasmepsin II 0.0729 0.3278 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.1166 0.3555
Echinococcus granulosus cathepsin l1 0.011 0.0351 0.0452
Echinococcus multilocularis cathepsin L cysteine protease 0.0161 0.059 0.076
Plasmodium vivax aspartyl protease, putative 0.0172 0.0644 0.1965
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0172 0.0644 0.0644
Brugia malayi Papain family cysteine protease containing protein 0.0087 0.0239 0.0308
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0438 0.1902 0.2453
Brugia malayi Cathepsin L-like precursor 0.0161 0.059 0.076
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0105 0.0325 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0051 0.0068 0.0087
Brugia malayi cathepsin F-like cysteine proteinase 0.0051 0.0068 0.0087
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.0325 0.0992
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0087 0.0239 0.0239
Loa Loa (eye worm) calpain family protein 1 0.0039 0.0013 0.0017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.0464 0.0464
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.0464 0.0598
Echinococcus granulosus 6 phosphofructokinase 0.0105 0.0325 0.0419
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0087 0.0239 0.0239
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Trypanosoma cruzi cysteine peptidase, putative 0.0161 0.059 0.4792
Leishmania major cathepsin L-like protease 0.0161 0.059 1
Entamoeba histolytica cysteine proteinase, putative 0.0161 0.059 1
Brugia malayi TAR-binding protein 0.0063 0.0125 0.0161
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0125 0.0161
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.011 0.0351 0.2849
Plasmodium vivax unspecified product 0.0051 0.0068 0.0206
Schistosoma mansoni peptidylglycine monooxygenase 0.089 0.4039 0.4039
Echinococcus multilocularis cathepsin L 0.0087 0.0239 0.0308
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.1676 0.7756 1
Plasmodium vivax vivapain-3 0.0087 0.0239 0.0729
Schistosoma mansoni peptidyl-glycine monooxygenase 0.1676 0.7756 0.7756
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0706 0.2153
Giardia lamblia Cathepsin B precursor 0.0117 0.0381 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0068 0.0087
Entamoeba histolytica cysteine proteinase, putative 0.0087 0.0239 0.4054
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0125 0.0161
Loa Loa (eye worm) RNA binding protein 0.0063 0.0125 0.0161
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.0325 0.5516
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.089 0.4039 0.5207
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.0325 0.0992
Echinococcus granulosus brain tumor protein 0.0044 0.0036 0.0046
Brugia malayi Cathepsin L-like precursor 0.0161 0.059 0.076
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0729 0.3278 0.4227
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.1166 0.3555
Echinococcus granulosus cathepsin b 0.0296 0.123 0.1586
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.1676 0.7756 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0172 0.0644 0.083
Brugia malayi phosphofructokinase 0.0105 0.0325 0.0419
Schistosoma mansoni hypothetical protein 0.0044 0.0036 0.0036
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0161 0.059 0.076
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0296 0.123 0.123
Loa Loa (eye worm) hypothetical protein 0.1676 0.7756 1
Plasmodium falciparum plasmepsin IV 0.0729 0.3278 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0296 0.123 0.123
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.1166 0.3555
Echinococcus multilocularis brain tumor protein 0.0044 0.0036 0.0046
Loa Loa (eye worm) cysteine protease 0.0161 0.059 0.076
Schistosoma mansoni cathepsin F (C01 family) 0.0161 0.059 0.059
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0125 0.0125
Loa Loa (eye worm) B-box zinc finger family protein 0.0044 0.0036 0.0046
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.0325 0.0992
Giardia lamblia Cathepsin B precursor 0.0117 0.0381 1
Onchocerca volvulus 0.0161 0.059 0.8354
Loa Loa (eye worm) ctsf protein 0.0161 0.059 0.076
Echinococcus granulosus tar DNA binding protein 0.0063 0.0125 0.0161
Entamoeba histolytica cysteine proteinase, putative 0.0087 0.0239 0.4054
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0706 0.2153
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0161 0.059 0.076
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0296 0.123 0.123
Toxoplasma gondii aspartyl protease ASP1 0.0729 0.3278 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0125 0.0125
Brugia malayi aspartic protease BmAsp-2, identical 0.0172 0.0644 0.083
Echinococcus granulosus tachykinin peptides receptor 99D 0.0609 0.2711 0.3496
Plasmodium falciparum plasmepsin VII 0.0172 0.0644 0.1965
Brugia malayi calpain family protein 1 0.0053 0.0079 0.0102
Brugia malayi Papain family cysteine protease containing protein 0.0161 0.059 0.076
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0134 0.0464 0.0598
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0729 0.3278 0.3278
Schistosoma mansoni hypothetical protein 0.0185 0.0706 0.0706
Trypanosoma cruzi cruzipain precursor, putative 0.0051 0.0068 0.0549
Loa Loa (eye worm) hypothetical protein 0.0051 0.0068 0.0087
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.059 0.1799
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Giardia lamblia Haloacid dehalogenase-like hydrolase family 0.0044 0.0036 0.0938
Loa Loa (eye worm) hypothetical protein 0.0044 0.0036 0.0046
Leishmania major cathepsin L-like protease 0.0161 0.059 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.059 0.1799
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0729 0.3278 1
Plasmodium vivax vivapain-2 0.0161 0.059 0.1799
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.009 0.009
Brugia malayi Cathepsin L-like precursor 0.0161 0.059 0.076
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.1166 0.3555
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.059 0.1799
Leishmania major cathepsin L-like protease 0.0161 0.059 1
Plasmodium vivax aspartyl proteinase, putative 0.0729 0.3278 1
Onchocerca volvulus 0.0161 0.059 0.8354
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0087 0.0239 0.0239
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.0325 0.5516
Trypanosoma cruzi cysteine peptidase, putative 0.0161 0.059 0.4792
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Echinococcus multilocularis cathepsin b 0.0296 0.123 0.1586
Echinococcus granulosus cathepsin l1 0.0161 0.059 0.076
Brugia malayi Cathepsin L-like precursor 0.0161 0.059 0.076
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0125 0.0125
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Toxoplasma gondii aspartyl protease 0.0172 0.0644 0.1965
Onchocerca volvulus Cathepsin F homolog 0.0161 0.059 0.8354
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0161 0.059 0.1799
Brugia malayi Cathepsin L-like precursor 0.0161 0.059 0.076
Schistosoma mansoni brat protein 0.0044 0.0036 0.0036
Brugia malayi aspartic protease BmAsp-1, identical 0.0172 0.0644 0.083
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 0.0325 0.0419
Loa Loa (eye worm) RING finger protein nhl-1 0.0044 0.0036 0.0046
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Echinococcus granulosus cysteine protease 0.0087 0.0239 0.0308
Giardia lamblia Hypothetical protein 0.0044 0.0036 0.0938
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Loa Loa (eye worm) hypothetical protein 0.011 0.0351 0.0452
Brugia malayi Cathepsin L-like cysteine proteinase 0.011 0.0351 0.0452
Brugia malayi Pepsin A precursor 0.0172 0.0644 0.083
Brugia malayi sulfakinin receptor protein 0.024 0.0966 0.1246
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.0464 0.0598
Toxoplasma gondii cathepsin B 0.0117 0.0381 0.1161
Echinococcus granulosus geminin 0.0185 0.0706 0.091
Trypanosoma cruzi cysteine peptidase, putative 0.0161 0.059 0.4792
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0087 0.0239 0.0729
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0172 0.0644 0.1965
Echinococcus granulosus tripartite motif containing protein 3 0.0044 0.0036 0.0046
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0161 0.059 0.1799
Loa Loa (eye worm) hypothetical protein 0.024 0.0966 0.1246
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Trypanosoma cruzi cysteine peptidase, putative 0.0161 0.059 0.4792
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0055 0.009 0.0117
Echinococcus multilocularis cathepsin b 0.0296 0.123 0.1586
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0117 0.0381 0.3093
Plasmodium vivax vivapain-2 0.0161 0.059 0.1799
Trypanosoma cruzi cysteine peptidase, putative 0.0087 0.0239 0.1943
Schistosoma mansoni cathepsin s 0.0051 0.0068 0.0068
Onchocerca volvulus Cathepsin L homolog 0.0161 0.059 0.8354
Loa Loa (eye worm) hypothetical protein 0.0047 0.0051 0.0065
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.059 0.1799
Brugia malayi Cathepsin L-like precursor 0.011 0.0351 0.0452
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0087 0.0239 0.3671
Plasmodium falciparum plasmepsin III 0.0172 0.0644 0.1965
Echinococcus granulosus cathepsin L cysteine proteinase 0.0161 0.059 0.076
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 0.0325 0.5227
Leishmania major cathepsin L-like protease 0.0161 0.059 1
Loa Loa (eye worm) aspartyl protease 6 0.0172 0.0644 0.083
Loa Loa (eye worm) hypothetical protein 0.0051 0.0068 0.0087
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0125 0.0125
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.1166 0.3555
Brugia malayi Eukaryotic aspartyl protease family protein 0.0172 0.0644 0.083
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0125 0.0161
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0134 0.0464 0.0598
Loa Loa (eye worm) hypothetical protein 0.0172 0.0644 0.083
Plasmodium vivax aspartyl protease, putative 0.0172 0.0644 0.1965
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 0.0325 0.0419
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0105 0.0325 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.059 0.076
Onchocerca volvulus Cathepsin L homolog 0.0161 0.059 0.8354
Echinococcus multilocularis 6 phosphofructokinase 0.0105 0.0325 0.0419
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.0464 0.0464
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.059 0.1799
Plasmodium falciparum cysteine proteinase falcipain 1 0.0087 0.0239 0.0729
Leishmania major cathepsin L-like protease 0.0161 0.059 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0161 0.059 0.1799
Entamoeba histolytica cysteine proteinase, putative 0.0161 0.059 1
Echinococcus multilocularis cysteine protease 0.0161 0.059 0.076
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0087 0.0239 0.4054
Onchocerca volvulus 0.0161 0.059 0.8354
Plasmodium vivax aspartyl protease, putative 0.0172 0.0644 0.1965
Brugia malayi calpain family protein 1 0.0053 0.0079 0.0102
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0117 0.0381 0.2092
Brugia malayi 6-phosphofructokinase 0.0105 0.0325 0.0419
Entamoeba histolytica cysteine proteinase, putative 0.0087 0.0239 0.4054
Plasmodium vivax aspartyl proteinase, putative 0.0172 0.0644 0.1965
Echinococcus multilocularis tripartite motif containing protein 3 0.0044 0.0036 0.0046
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0283 0.1166 0.1503
Plasmodium falciparum plasmepsin I 0.0729 0.3278 1
Entamoeba histolytica cysteine proteinase 2 0.0087 0.0239 0.4054
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0161 0.059 0.076
Schistosoma mansoni cathepsin D (A01 family) 0.215 1 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0351 0.0452
Plasmodium vivax vivapain-1 0.0087 0.0239 0.0729
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0729 0.3278 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0079 0.0102
Trypanosoma cruzi cysteine proteinase, putative 0.0087 0.0239 0.1943
Plasmodium falciparum plasmepsin VI 0.0729 0.3278 1
Brugia malayi B-box zinc finger family protein 0.0044 0.0036 0.0046
Brugia malayi hypothetical protein 0.024 0.0966 0.1246
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.059 0.1799
Brugia malayi Cathepsin L-like precursor 0.0051 0.0068 0.0087
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.059 0.1799
Giardia lamblia Cathepsin B precursor 0.0117 0.0381 1
Loa Loa (eye worm) hypothetical protein 0.089 0.4039 0.5207
Schistosoma mansoni 6-phosphofructokinase 0.0105 0.0325 0.0325
Plasmodium vivax plasmepsin IV, putative 0.0729 0.3278 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.011 0.0351 0.1069
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.0753 0.2297
Brugia malayi Cathepsin L-like precursor 0.0161 0.059 0.076
Echinococcus multilocularis cathepsin L cysteine protease 0.0161 0.059 0.076
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0609 0.2711 0.3496
Onchocerca volvulus 0.0161 0.059 0.8354
Loa Loa (eye worm) hypothetical protein 0.0044 0.0036 0.0046
Plasmodium falciparum plasmepsin X 0.0172 0.0644 0.1965
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Schistosoma mansoni peptidylglycine monooxygenase 0.0044 0.0036 0.0036
Brugia malayi cathepsin L-like precursor 0.011 0.0351 0.0452
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.0464 0.0598
Leishmania major cathepsin L-like protease 0.0161 0.059 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0125 0.0125
Echinococcus multilocularis calpain A 0.0055 0.009 0.0117
Loa Loa (eye worm) cathepsin B 0.0117 0.0381 0.0491
Echinococcus multilocularis cysteine protease 0.0161 0.059 0.076
Leishmania major cysteine peptidase A (CPA) 0.0161 0.059 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0161 0.059 0.1799
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0161 0.059 0.1799
Loa Loa (eye worm) hypothetical protein 0.011 0.0351 0.0452
Entamoeba histolytica cysteine proteinase 1, putative 0.0087 0.0239 0.4054
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Loa Loa (eye worm) hypothetical protein 0.0044 0.0036 0.0046
Entamoeba histolytica cysteine protease, putative 0.0087 0.0239 0.4054
Loa Loa (eye worm) hypothetical protein 0.0039 0.0013 0.0017
Onchocerca volvulus 0.0161 0.059 0.8354
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0161 0.059 1
Echinococcus multilocularis geminin 0.0185 0.0706 0.091
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0706 0.2153
Trypanosoma cruzi cruzipain precursor, putative 0.0161 0.059 0.4792
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0172 0.0644 0.0644
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0172 0.0644 0.0644
Echinococcus multilocularis brain tumor protein 0.0044 0.0036 0.0046
Brugia malayi Papain family cysteine protease containing protein 0.0087 0.0239 0.0308

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells ChEMBL. 15857134
IC50 (binding) > 10 uM Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells ChEMBL. 15857134

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

1 literature reference was collected for this gene.

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