Detailed information for compound 322581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 700.761 | Formula: C34H48F4N4O7
  • H donors: 4 H acceptors: 6 LogP: 6.95 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(C[C@@H](C(=O)NCCc1c(F)cc(cc1F)C(=O)O)NC(=O)[C@H]1CC(CN1C(=O)[C@H](C(C)C)NC(=O)OCC(C)C)C1CCCCC1)F
  • InChi: 1S/C34H48F4N4O7/c1-18(2)17-49-34(48)41-29(19(3)4)32(45)42-16-22(20-8-6-5-7-9-20)14-27(42)31(44)40-26(15-28(37)38)30(43)39-11-10-23-24(35)12-21(33(46)47)13-25(23)36/h12-13,18-20,22,26-29H,5-11,14-17H2,1-4H3,(H,39,43)(H,40,44)(H,41,48)(H,46,47)/t22?,26-,27?,29-/m0/s1
  • InChiKey: UCOUPAPCCRXGDZ-WAELACDFSA-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
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1125 0.1976 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0107 0.0138 0.0284
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0035 0.007
Leishmania major cathepsin L-like protease 0.0052 0.0039 0.0151
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Echinococcus granulosus epidermal growth factor receptor 0.0318 0.0519 0.0512
Brugia malayi Dihydrofolate reductase 0.2579 0.4602 1
Onchocerca volvulus 0.0059 0.0052 0.0562
Loa Loa (eye worm) hypothetical protein 0.0036 0.0009 0.0003
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0149 0.0215 0.0207
Loa Loa (eye worm) hypothetical protein 0.009 0.0108 0.0219
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0052 0.0039 0.0395
Brugia malayi AMP-binding enzyme family protein 0.0121 0.0163 0.0339
Entamoeba histolytica cysteine proteinase, putative 0.0052 0.0039 0.1155
Plasmodium vivax acyl-CoA synthetase, putative 0.009 0.0108 0.0504
Onchocerca volvulus Cathepsin F homolog 0.0052 0.0039 0.0395
Echinococcus multilocularis protein dispatched 1 0.0047 0.003 0.0021
Brugia malayi Probable ClpP-like protease 0.0076 0.0082 0.0162
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0036 0.0009 0.0018
Onchocerca volvulus 0.0111 0.0145 0.1745
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0086 0.0099 0.0199
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0035 0.0026
Onchocerca volvulus 0.0052 0.0039 0.0395
Trypanosoma cruzi hypothetical protein, conserved 0.0107 0.0138 0.0657
Mycobacterium ulcerans esterase/lipase LipP 0.0107 0.0138 0.026
Brugia malayi Pre-SET motif family protein 0.0059 0.0052 0.0096
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0052 0.0039 0.003
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0121 0.0163 0.031
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0052 0.0039 0.0395
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0111 0.0145 0.0137
Echinococcus multilocularis survival motor neuron protein 1 0.1213 0.2135 0.2128
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0121 0.0163 0.0328
Entamoeba histolytica cysteine proteinase, putative 0.0052 0.0039 0.1155
Echinococcus multilocularis cathepsin L cysteine protease 0.0052 0.0039 0.003
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.0082 0.5
Onchocerca volvulus 0.0036 0.0009 0.0017
Schistosoma mansoni tyrosine kinase 0.0316 0.0516 0.0508
Entamoeba histolytica hypothetical protein 0.0184 0.0277 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.0119 0.4143
Brugia malayi AMP-binding enzyme family protein 0.0121 0.0163 0.0339
Loa Loa (eye worm) hypothetical protein 0.009 0.0108 0.0219
Loa Loa (eye worm) thymidylate synthase 0.0111 0.0145 0.0299
Schistosoma mansoni tyrosine kinase 0.0316 0.0516 0.0508
Mycobacterium ulcerans lipase LipD 0.0107 0.0138 0.026
Plasmodium vivax SET domain protein, putative 0.0059 0.0052 0.0218
Echinococcus multilocularis microtubule associated protein 2 0.5567 1 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0009 0.0018
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0121 0.0163 0.031
Echinococcus granulosus tumor protein p63 0.1365 0.241 0.2404
Onchocerca volvulus 0.0471 0.0795 1
Mycobacterium tuberculosis Conserved protein 0.0107 0.0138 0.0277
Onchocerca volvulus 0.0052 0.0039 0.0395
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.0082 0.0073
Brugia malayi Pre-SET motif family protein 0.0413 0.0691 0.1488
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0052 0.0039 0.0068
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.0119 0.0111
Brugia malayi Cathepsin L-like precursor 0.0052 0.0039 0.0068
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.002 0.0011
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.0122 0.0114
Brugia malayi AMP-binding enzyme family protein 0.0121 0.0163 0.0339
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.0119 0.0242
Onchocerca volvulus 0.0107 0.0138 0.1659
Entamoeba histolytica hypothetical protein 0.0184 0.0277 1
Brugia malayi Protein kinase domain containing protein 0.0149 0.0215 0.0451
Schistosoma mansoni dihydrofolate reductase 0.2579 0.4602 0.4598
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2579 0.4602 0.9233
Echinococcus granulosus insulin receptor 0.0149 0.0215 0.0207
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0086 0.0099 0.0199
Mycobacterium leprae conserved hypothetical protein 0.0107 0.0138 0.026
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.0165 0.0342
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0009 0.0018
Echinococcus granulosus survival motor neuron protein 1 0.1213 0.2135 0.2129
Onchocerca volvulus 0.0107 0.0138 0.1659
Trypanosoma cruzi cruzipain precursor, putative 0.0198 0.0303 0.1494
Loa Loa (eye worm) ctsf protein 0.0052 0.0039 0.0068
Echinococcus multilocularis expressed conserved protein 0.0091 0.0108 0.01
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.0082 0.0147
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.0082 0.0075
Loa Loa (eye worm) fibroinase 0.0052 0.0039 0.0068
Brugia malayi AMP-binding enzyme family protein 0.0036 0.0009 0.0003
Onchocerca volvulus 0.0052 0.0039 0.0395
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.0194 0.0185
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Mycobacterium ulcerans hypothetical protein 0.0107 0.0138 0.026
Echinococcus multilocularis cysteine protease 0.0052 0.0039 0.003
Trypanosoma cruzi cysteine peptidase, putative 0.0198 0.0303 0.1494
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0318 0.0519 0.0512
Loa Loa (eye worm) beta-lactamase 0.0107 0.0138 0.0284
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Brugia malayi hypothetical protein 0.0053 0.004 0.007
Entamoeba histolytica acyl-CoA synthetase, putative 0.0121 0.0163 0.5792
Mycobacterium leprae Probable lipase LipE 0.0107 0.0138 0.026
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0036 0.0009 0.0018
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0107 0.0138 0.0284
Loa Loa (eye worm) hypothetical protein 0.0107 0.0138 0.0284
Onchocerca volvulus 0.0052 0.0039 0.0395
Brugia malayi beta-lactamase 0.0107 0.0138 0.0284
Brugia malayi CHE-14 protein 0.0041 0.002 0.0026
Plasmodium vivax vivapain-2 0.0052 0.0039 0.0151
Trypanosoma cruzi cysteine peptidase, putative 0.0198 0.0303 0.1494
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0036 0.0009 0.0003
Trichomonas vaginalis penicillin-binding protein, putative 0.0107 0.0138 0.1659
Loa Loa (eye worm) hypothetical protein 0.0121 0.0163 0.0339
Mycobacterium ulcerans acyl-CoA synthetase 0.0121 0.0163 0.031
Brugia malayi dihydrofolate reductase family protein 0.2579 0.4602 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Trichomonas vaginalis esterase, putative 0.0107 0.0138 0.1659
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0121 0.0163 0.031
Schistosoma mansoni tyrosine kinase 0.0316 0.0516 0.0508
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0052 0.0039 0.0151
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0121 0.0163 0.031
Entamoeba histolytica acyl-coA synthetase, putative 0.0121 0.0163 0.5792
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1585 0.2807 0.28
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Mycobacterium ulcerans fatty-acid-CoA ligase 0.009 0.0108 0.0199
Schistosoma mansoni cellular tumor antigen P53 0.02 0.0306 0.0298
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Loa Loa (eye worm) cysteine protease 0.0052 0.0039 0.0068
Brugia malayi Cathepsin L-like precursor 0.0052 0.0039 0.0068
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0107 0.0138 0.0131
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0052 0.0044
Toxoplasma gondii ABC1 family protein 0.0107 0.0138 0.0657
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0009 0.0018
Echinococcus multilocularis dihydrofolate reductase 0.2579 0.4602 0.4597
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0057 0.0048 0.004
Mycobacterium ulcerans AcrR family transcriptional regulator 0.279 0.4984 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0009 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.002 0.0151
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0052 0.0044
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0149 0.0215 0.0206
Leishmania major cathepsin L-like protease 0.0198 0.0303 0.1494
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0086 0.0099 0.0199
Loa Loa (eye worm) hypothetical protein 0.009 0.0108 0.0219
Schistosoma mansoni survival motor neuron protein 0.0247 0.0392 0.0384
Schistosoma mansoni microtubule-associated protein tau 0.5567 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0039 0.0068
Onchocerca volvulus Cathepsin L homolog 0.0052 0.0039 0.0395
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Entamoeba histolytica cysteine protease, putative 0.0052 0.0039 0.1155
Leishmania major cathepsin L-like protease 0.0198 0.0303 0.1494
Loa Loa (eye worm) hypothetical protein 0.0036 0.0009 0.0003
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0082 0.0147
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.0165 0.0342
Loa Loa (eye worm) hypothetical protein 0.0076 0.0082 0.0162
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Loa Loa (eye worm) TK/EGFR protein kinase 0.0477 0.0807 0.1739
Echinococcus granulosus dihydrofolate reductase 0.2579 0.4602 0.4598
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.002 0.0026
Schistosoma mansoni tyrosine kinase 0.0318 0.0519 0.0512
Schistosoma mansoni hypothetical protein 0.004 0.0017 0.0009
Echinococcus multilocularis insulin receptor 0.0149 0.0215 0.0206
Trypanosoma brucei hypothetical protein, conserved 0.0107 0.0138 0.0657
Entamoeba histolytica acyl-CoA synthetase, putative 0.0121 0.0163 0.5792
Schistosoma mansoni tyrosine kinase 0.0149 0.0215 0.0207
Mycobacterium ulcerans thymidylate synthase 0.0111 0.0145 0.0273
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0036 0.0009 0.0003
Leishmania major cathepsin L-like protease 0.0052 0.0039 0.0151
Loa Loa (eye worm) oxidoreductase 0.0036 0.0009 0.0003
Brugia malayi Furin-like cysteine rich region family protein 0.0477 0.0807 0.1739
Mycobacterium ulcerans transcriptional regulator 0.279 0.4984 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0082 0.0373
Leishmania major cathepsin L-like protease 0.0052 0.0039 0.0151
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Brugia malayi Cathepsin L-like precursor 0.0052 0.0039 0.0068
Schistosoma mansoni hypothetical protein 0.0247 0.0392 0.0384
Leishmania major cysteine peptidase A (CPA) 0.0052 0.0039 0.0151
Echinococcus multilocularis epidermal growth factor receptor 0.0477 0.0807 0.0799
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0059 0.0052 0.0044
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0052 0.0039 0.0395
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0036 0.0009 0.0018
Echinococcus granulosus histone lysine methyltransferase setb 0.0059 0.0052 0.0044
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0086 0.0099 0.0199
Echinococcus granulosus Protein patched homolog 1 0.0041 0.002 0.0012
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0059 0.0052 0.0218
Schistosoma mansoni cathepsin F (C01 family) 0.0052 0.0039 0.0031
Schistosoma mansoni tyrosine kinase 0.0149 0.0215 0.0207
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.0194 0.0186
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0036 0.0009 0.0018
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0413 0.0691 0.1488
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0036 0.0009 0.0003
Toxoplasma gondii cathepsin CPL 0.0052 0.0039 0.0151
Mycobacterium tuberculosis Conserved protein 0.0107 0.0138 0.0277
Brugia malayi beta-lactamase family protein 0.0107 0.0138 0.0284
Onchocerca volvulus Cathepsin L homolog 0.0052 0.0039 0.0395
Brugia malayi AMP-binding enzyme family protein 0.0036 0.0009 0.0003
Brugia malayi AMP-binding enzyme family protein 0.0036 0.0009 0.0003
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0082 0.5
Loa Loa (eye worm) hypothetical protein 0.0107 0.0138 0.0284
Brugia malayi beta-lactamase family protein 0.0107 0.0138 0.0284
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1125 0.1976 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Echinococcus granulosus cathepsin l1 0.0052 0.0039 0.0031
Brugia malayi hypothetical protein 0.1213 0.2135 0.4631
Leishmania major 4-coumarate:coa ligase-like protein 0.0121 0.0163 0.0785
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0121 0.0163 0.0328
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.0082 0.0075
Echinococcus multilocularis tumor protein p63 0.1365 0.241 0.2403
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0052 0.0039 0.0068
Onchocerca volvulus 0.0121 0.0163 0.1979
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0052 0.0039 0.0151
Trichomonas vaginalis antibiotic synthetase, putative 0.0036 0.0009 0.0017
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Leishmania major cathepsin L-like protease 0.0052 0.0039 0.0151
Loa Loa (eye worm) hypothetical protein 0.0107 0.0138 0.0284
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Loa Loa (eye worm) hypothetical protein 0.0121 0.0163 0.0339
Schistosoma mansoni hypothetical protein 0.004 0.0017 0.0009
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0036 0.0009 0.0018
Schistosoma mansoni tyrosine kinase 0.0477 0.0807 0.08
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.279 0.4984 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0052 0.0096
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0059 0.0052 0.0043
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0052 0.0039 0.0395
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR 0.279 0.4984 1
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0036 0.0009 0.0001
Echinococcus multilocularis thymidylate synthase 0.0111 0.0145 0.0136
Loa Loa (eye worm) dihydrofolate reductase 0.2579 0.4602 1
Trichomonas vaginalis D-aminoacylase, putative 0.0107 0.0138 0.1659
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0036 0.0009 0.0018
Onchocerca volvulus 0.0036 0.0009 0.0017
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.0082 0.0373
Trichomonas vaginalis D-aminoacylase, putative 0.0107 0.0138 0.1659
Mycobacterium tuberculosis Probable lipase LipE 0.0107 0.0138 0.0277
Loa Loa (eye worm) TK/INSR protein kinase 0.0149 0.0215 0.0451
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0052 0.0044
Trypanosoma cruzi hypothetical protein, conserved 0.0107 0.0138 0.0657
Brugia malayi Cathepsin L-like precursor 0.0052 0.0039 0.0068
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0082 0.0373
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.009 0.0108 0.0217
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Schistosoma mansoni hypothetical protein 0.004 0.0017 0.0009
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0036 0.0009 0.0018
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0107 0.0138 0.026
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0052 0.0039 0.0395
Onchocerca volvulus 0.0247 0.0392 0.4879
Loa Loa (eye worm) hypothetical protein 0.02 0.0306 0.0648
Schistosoma mansoni tyrosine kinase 0.0318 0.0519 0.0512
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0035 0.0052
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Echinococcus multilocularis beta LACTamase domain containing family member 0.0107 0.0138 0.0129
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1125 0.1976 1
Mycobacterium ulcerans beta-lactamase 0.0107 0.0138 0.026
Leishmania major hypothetical protein, conserved 0.0107 0.0138 0.0657
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1125 0.1976 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0198 0.0303 0.1494
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0052 0.0039 0.0395
Echinococcus multilocularis cysteine protease 0.0052 0.0039 0.003
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1125 0.1976 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2579 0.4602 0.9232
Loa Loa (eye worm) hypothetical protein 0.0107 0.0138 0.0284
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0082 0.0373
Trypanosoma cruzi cysteine peptidase, putative 0.0052 0.0039 0.0151
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0184 0.0277 0.0269
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0036 0.0009 0.0003
Echinococcus multilocularis cathepsin L cysteine protease 0.0052 0.0039 0.003
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0107 0.0138 0.0131
Brugia malayi hypothetical protein 0.0184 0.0277 0.0585
Mycobacterium ulcerans acyl-CoA synthetase 0.0121 0.0163 0.031
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Trichomonas vaginalis D-aminoacylase, putative 0.0107 0.0138 0.1659
Onchocerca volvulus 0.0052 0.0039 0.0395
Loa Loa (eye worm) hypothetical protein 0.0041 0.002 0.0026
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.009 0.0108 0.0057
Echinococcus granulosus expressed conserved protein 0.0091 0.0108 0.0101
Schistosoma mansoni patched 1 0.0041 0.002 0.0012
Leishmania major 4-coumarate:coa ligase-like protein 0.0121 0.0163 0.0785
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0052 0.0039 0.0395
Echinococcus granulosus thymidylate synthase 0.0111 0.0145 0.0137
Loa Loa (eye worm) hypothetical protein 0.0051 0.0036 0.0063
Brugia malayi Cathepsin L-like precursor 0.0052 0.0039 0.0068
Mycobacterium tuberculosis Hypothetical protein 0.0053 0.004 0.008
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.004 0.0411
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.0119 0.011
Mycobacterium tuberculosis Probable lipase LipD 0.0107 0.0138 0.0277
Brugia malayi Cathepsin L-like precursor 0.0052 0.0039 0.0068
Loa Loa (eye worm) hypothetical protein 0.0097 0.0119 0.0242
Loa Loa (eye worm) hypothetical protein 0.0121 0.0163 0.0339
Echinococcus multilocularis protein patched 0.0041 0.002 0.0011
Plasmodium falciparum cysteine proteinase falcipain 3 0.0052 0.0039 0.0151
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0052 0.0039 0.0395
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0247 0.0392 0.0836
Onchocerca volvulus 0.0052 0.0039 0.0395
Trypanosoma cruzi major cysteine proteinase, putative 0.0156 0.0226 0.1104
Loa Loa (eye worm) hypothetical protein 0.0107 0.0138 0.0284
Echinococcus granulosus beta LACTamase domain containing family member 0.0107 0.0138 0.0131
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0181 0.0272 0.1336
Schistosoma mansoni cathepsin F (C01 family) 0.0052 0.0039 0.0031
Echinococcus multilocularis epidermal growth factor receptor 0.0318 0.0519 0.0511
Schistosoma mansoni hypothetical protein 0.0184 0.0277 0.0269
Brugia malayi Papain family cysteine protease containing protein 0.0052 0.0039 0.0068
Onchocerca volvulus 0.0052 0.0039 0.0395
Leishmania major cathepsin L-like protease 0.0052 0.0039 0.0151
Leishmania major 4-coumarate:coa ligase-like protein 0.0121 0.0163 0.0785
Loa Loa (eye worm) hypothetical protein 0.009 0.0108 0.0219
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.002 0.0012
Trichomonas vaginalis set domain proteins, putative 0.0471 0.0795 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0121 0.0163 0.031
Trypanosoma cruzi cysteine peptidase, putative 0.0198 0.0303 0.1494
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0052 0.0039 0.0395
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0059 0.0052 0.0043
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0121 0.0163 0.031
Schistosoma mansoni transcription factor LCR-F1 0.0184 0.0277 0.0269
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0111 0.0145 0.0291
Loa Loa (eye worm) hypothetical protein 0.1213 0.2135 0.4631
Echinococcus granulosus cathepsin L cysteine proteinase 0.0052 0.0039 0.0031
Echinococcus multilocularis 0.024 0.0378 0.0369
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2579 0.4602 0.9232
Onchocerca volvulus 0.0036 0.0009 0.0017
Echinococcus granulosus epidermal growth factor receptor 0.0477 0.0807 0.08
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0111 0.0145 0.0273
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0052 0.0039 0.0395
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0036 0.0009 0.0048
Entamoeba histolytica hypothetical protein 0.0184 0.0277 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0184 0.0277 0.0268
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1125 0.1976 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0107 0.0138 0.0277
Plasmodium vivax vivapain-2 0.0052 0.0039 0.0151
Plasmodium vivax hypothetical protein, conserved 0.0107 0.0138 0.0657
Mycobacterium tuberculosis Probable esterase LipL 0.0107 0.0138 0.0277
Brugia malayi thymidylate synthase 0.0111 0.0145 0.0299
Onchocerca volvulus 0.0036 0.0009 0.0017
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0107 0.0138 0.0277
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0035 0.007
Plasmodium falciparum acyl-CoA synthetase 0.009 0.0108 0.0504
Brugia malayi MH2 domain containing protein 0.0122 0.0165 0.0342
Mycobacterium ulcerans hypothetical protein 0.0121 0.0163 0.031
Leishmania major cathepsin L-like protease 0.0198 0.0303 0.1494
Onchocerca volvulus 0.02 0.0306 0.3786
Mycobacterium tuberculosis Conserved protein 0.0107 0.0138 0.0277
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0035 0.0027
Trichomonas vaginalis antibiotic synthetase, putative 0.0036 0.0009 0.0017
Onchocerca volvulus 0.0107 0.0138 0.1659
Loa Loa (eye worm) hypothetical protein 0.0107 0.0138 0.0284
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0052 0.0039 0.0395
Chlamydia trachomatis dihydrofolate reductase 0.2579 0.4602 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0052 0.0039 0.003
Schistosoma mansoni hypothetical protein 0.004 0.0017 0.0009
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0082 0.0147
Entamoeba histolytica hypothetical protein 0.0184 0.0277 1
Brugia malayi AMP-binding enzyme family protein 0.0036 0.0009 0.0003
Mycobacterium ulcerans TetR family transcriptional regulator 0.279 0.4984 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0052 0.0039 0.0031
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0121 0.0163 0.031
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0052 0.0039 0.0395
Schistosoma mansoni acetyl-CoA synthetase 0.0036 0.0009 0.0001
Mycobacterium tuberculosis Probable hydrolase 0.0107 0.0138 0.0277
Loa Loa (eye worm) hypothetical protein 0.009 0.0108 0.0219
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0053 0.004 0.0158
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0107 0.0138 0.0277
Trichomonas vaginalis penicillin-binding protein, putative 0.0107 0.0138 0.1659
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0684 0.1181 0.2369

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 2.7 uM.h Area under curve of the compound was determined in rats ChEMBL. 15357995
Cl (ADMET) = 44 ml min-1 kg-1 plasma clearence of the compound was determined in rats ChEMBL. 15357995
Ki (binding) = 0.35 uM Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease ChEMBL. 15357995
T1/2 (ADMET) = 15 min Half life of the compound was determined in rats ChEMBL. 15357995
Vdss (ADMET) = 0.45 l kg-1 Volume distribution of the compound was determined in rats ChEMBL. 15357995

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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