Detailed information for compound 1105515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 568.6 | Formula: C23H32N6O9S
  • H donors: 5 H acceptors: 8 LogP: 0.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O.CCN(CC)CC
  • InChi: 1S/C17H17N5O9S.C6H15N/c23-9-4-2-1-3-8(9)15(26)21-32(28,29)30-5-10-12(24)13(25)17(31-10)22-7-20-11-14(22)18-6-19-16(11)27;1-4-7(5-2)6-3/h1-4,6-7,10,12-13,17,23-25H,5H2,(H,21,26)(H,18,19,27);4-6H2,1-3H3/t10-,12-,13-,17-;/m1./s1
  • InChiKey: GTUOEGVVJPIIPU-FKVBDRBCSA-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
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase Get druggable targets OG5_146698 All targets in OG5_146698
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase Get druggable targets OG5_146698 All targets in OG5_146698
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 565 aa 475 aa 27.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.0263
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.0812 0.1188
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0083 0.0852 0.0909
Brugia malayi Cathepsin L-like precursor 0.0025 0.0076 0.0128
Loa Loa (eye worm) hypothetical protein 0.0071 0.0692 0.0723
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0062 0.0573 0.0614
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0674 0.068
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0104 0.1785
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0062 0.0573 0.0567
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0064 0.0606 0.0606
Toxoplasma gondii cathepsin CPL 0.0037 0.024 0.2308
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0024 0.0068 0.0416
Trypanosoma cruzi importin beta-1 subunit, putative 0.0051 0.0426 0.2616
Brugia malayi Importin beta-1 subunit 0.0063 0.0584 0.0978
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Mycobacterium ulcerans acyl-CoA synthetase 0.0062 0.0573 0.0567
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0037 0.024 0.035
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0104 0.1785
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0415 0.0415
Entamoeba histolytica cysteine proteinase, putative 0.0025 0.0076 0.0938
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0037 0.024 0.024
Trichomonas vaginalis antibiotic synthetase, putative 0.0024 0.0068 0.0099
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0068 0.0113
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0037 0.024 0.024
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0046 0.0363 0.0363
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0046 0.0363 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.067 0.8702 1
Onchocerca volvulus 0.0067 0.0639 0.0844
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Trichomonas vaginalis set domain proteins, putative 0.0531 0.6834 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.003 0.0143 0.0209
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0143 0.0209
Brugia malayi Cathepsin L-like precursor 0.0037 0.024 0.0401
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.008 0.0812 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Loa Loa (eye worm) cysteine protease 0.0037 0.024 0.0199
Trypanosoma cruzi hypothetical protein, conserved 0.008 0.0812 0.499
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0067 0.0639 0.7673
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0068 0.005
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0024 0.0068 0.1158
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0024 0.0068 0.0068
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.0812 0.1188
Trypanosoma cruzi cysteine peptidase, putative 0.0141 0.1628 1
Mycobacterium ulcerans hypothetical protein 0.0062 0.0573 0.0567
Echinococcus multilocularis lysosomal alpha glucosidase 0.036 0.4552 0.4552
Loa Loa (eye worm) hypothetical protein 0.0037 0.024 0.0199
Loa Loa (eye worm) hypothetical protein 0.0063 0.0584 0.0599
Onchocerca volvulus 0.0025 0.0076 0.0013
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0062 0.0573 0.0614
Loa Loa (eye worm) hypothetical protein 0.0319 0.4007 0.4563
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0024 0.0068 0.0416
Onchocerca volvulus 0.0037 0.024 0.0254
Entamoeba histolytica cysteine proteinase, putative 0.0037 0.024 0.2949
Leishmania major GTP-binding protein, putative 0.0046 0.0363 0.1893
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.003 0.0143 0.0209
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0037 0.024 0.035
Schistosoma mansoni alpha-glucosidase 0.031 0.3883 0.3883
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0037 0.024 0.4098
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0674 0.068
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0068 0.005
Brugia malayi Glycosyl hydrolases family 31 protein 0.036 0.4552 0.762
Leishmania major cathepsin L-like protease 0.0037 0.024 0.1102
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0037 0.024 0.0199
Trichomonas vaginalis importin beta-1, putative 0.0051 0.0426 0.0623
Onchocerca volvulus Cathepsin F homolog 0.0037 0.024 0.0254
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.008 0.0812 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.0639 0.0639
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0037 0.024 0.0199
Schistosoma mansoni microtubule-associated protein tau 0.0768 1 1
Plasmodium vivax vivapain-2 0.0037 0.024 0.3749
Brugia malayi Glycosyl hydrolases family 31 protein 0.008 0.0812 0.1359
Trypanosoma cruzi cysteine peptidase, putative 0.0141 0.1628 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0037 0.024 0.4098
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0068 0.005
Entamoeba histolytica acyl-CoA synthetase, putative 0.0062 0.0573 0.705
Brugia malayi AMP-binding enzyme family protein 0.0062 0.0573 0.0958
Brugia malayi AMP-binding enzyme family protein 0.0062 0.0573 0.0958
Brugia malayi Cathepsin L-like precursor 0.0037 0.024 0.0401
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.003 0.0143 0.0209
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0024 0.0068 0.0113
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.025 0.0254
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0046 0.0363 0.5682
Trichomonas vaginalis antibiotic synthetase, putative 0.0024 0.0068 0.0099
Echinococcus granulosus cathepsin L cysteine proteinase 0.0037 0.024 0.024
Trichomonas vaginalis maltase-glucoamylase, putative 0.008 0.0812 0.1188
Onchocerca volvulus 0.0037 0.024 0.0254
Brugia malayi Cathepsin L-like precursor 0.0037 0.024 0.0401
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0062 0.0573 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0062 0.0573 0.0567
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0415 0.0695
Loa Loa (eye worm) hypothetical protein 0.0062 0.0573 0.0585
Echinococcus multilocularis cysteine protease 0.0037 0.024 0.024
Leishmania major cathepsin L-like protease 0.0037 0.024 0.1102
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0068 0.0113
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0024 0.0068 0.005
Brugia malayi Cathepsin L-like precursor 0.0025 0.0076 0.0128
Leishmania major cathepsin L-like protease 0.0037 0.024 0.1102
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0067 0.0639 0.0639
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0674 0.0674
Schistosoma mansoni acetyl-CoA synthetase 0.0024 0.0068 0.0068
Trichomonas vaginalis sucrase-isomaltase, putative 0.008 0.0812 0.1188
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.008 0.0812 0.1188
Echinococcus granulosus cathepsin l1 0.0025 0.0076 0.0076
Entamoeba histolytica cysteine protease, putative 0.0037 0.024 0.2949
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0046 0.0363 0.621
Schistosoma mansoni gabp alpha 0.0083 0.0852 0.0852
Toxoplasma gondii HEAT repeat-containing protein 0.0063 0.0584 0.6942
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0041 0.0295 0.0255
Leishmania major hypothetical protein, conserved 0.0027 0.0104 0.0235
Echinococcus multilocularis lysosomal alpha glucosidase 0.036 0.4552 0.4552
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0104 0.0641
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0062 0.0573 0.0567
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0415 0.0415
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0143 0.0209
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.0812 0.1188
Brugia malayi Papain family cysteine protease containing protein 0.0037 0.024 0.0401
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0024 0.0068 0.005
Onchocerca volvulus 0.0037 0.024 0.0254
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0046 0.0363 0.223
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0466 0.5974 0.6841
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Echinococcus granulosus muscleblind protein 0.0319 0.4007 0.4007
Schistosoma mansoni hypothetical protein 0.067 0.8702 0.8702
Leishmania major cathepsin L-like protease 0.0141 0.1628 1
Onchocerca volvulus 0.0037 0.024 0.0254
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.003 0.0143 0.0877
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.003 0.0143 0.0877
Trichomonas vaginalis ran, putative 0.0046 0.0363 0.0531
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0037 0.024 0.035
Brugia malayi Ets-domain containing protein 0.0083 0.0852 0.1427
Plasmodium falciparum cysteine proteinase falcipain 3 0.0037 0.024 0.4098
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0674 0.068
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0024 0.0068 0.005
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0415 0.0415
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0024 0.0068 0.0416
Leishmania major cathepsin L-like protease 0.0037 0.024 0.1102
Plasmodium vivax importin-beta 2, putative 0.0063 0.0584 0.9148
Schistosoma mansoni alpha-glucosidase 0.031 0.3883 0.3883
Onchocerca volvulus Cathepsin L homolog 0.0037 0.024 0.0254
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Onchocerca volvulus 0.0037 0.024 0.0254
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0674 0.0674
Trypanosoma brucei importin beta-1 subunit, putative 0.0063 0.0584 0.3591
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0415 0.0415
Schistosoma mansoni cathepsin F (C01 family) 0.0037 0.024 0.024
Trypanosoma cruzi cruzipain precursor, putative 0.0141 0.1628 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0076 0.0112
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0067 0.0639 0.0639
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Entamoeba histolytica hypothetical protein 0.0051 0.0426 0.5243
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0037 0.024 0.035
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0041 0.0295 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.0812 0.1188
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0024 0.0068 0.0416
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0046 0.0363 0.223
Brugia malayi hypothetical protein 0.0027 0.0104 0.0175
Leishmania major alpha glucosidase II subunit, putative 0.008 0.0812 0.4772
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0415 0.0415
Plasmodium vivax acyl-CoA synthetase, putative 0.0041 0.0295 0.462
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0143 0.0209
Trypanosoma cruzi major cysteine proteinase, putative 0.0111 0.1225 0.7525
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0068 0.0113
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0104 0.1633
Brugia malayi RNA, U transporter 1 0.0179 0.2131 0.3568
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0062 0.0573 0.0567
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.0068 0.005
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0024 0.0068 0.005
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.0639 0.0639
Leishmania major cysteine peptidase A (CPA) 0.0037 0.024 0.1102
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0691 0.8974 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.008 0.0812 0.0862
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0143 0.0209
Plasmodium vivax SET domain protein, putative 0.0067 0.0639 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.0674 0.0674
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.003 0.0143 0.0111
Onchocerca volvulus 0.0531 0.6834 1
Trypanosoma cruzi hypothetical protein, conserved 0.008 0.0812 0.499
Onchocerca volvulus 0.0037 0.024 0.0254
Echinococcus multilocularis cathepsin L cysteine protease 0.0037 0.024 0.024
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.008 0.0812 0.1188
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0046 0.0363 0.3967
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.0674 0.3884
Onchocerca volvulus 0.0037 0.024 0.0254
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0573 0.0585
Brugia malayi Glycosyl hydrolases family 31 protein 0.003 0.0143 0.0239
Brugia malayi Cathepsin L-like precursor 0.0037 0.024 0.0401
Brugia malayi Ets-domain containing protein 0.0083 0.0852 0.1427
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0143 0.0209
Loa Loa (eye worm) fli-1 protein 0.0252 0.3106 0.3519
Schistosoma mansoni ran 0.0046 0.0363 0.0363
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0104 0.0641
Echinococcus granulosus histone lysine methyltransferase setb 0.0067 0.0639 0.0639
Onchocerca volvulus Cathepsin L homolog 0.0037 0.024 0.0254
Echinococcus granulosus GTP binding nuclear protein Ran 0.0046 0.0363 0.0363
Leishmania major importin beta-1 subunit, putative 0.0051 0.0426 0.2296
Brugia malayi Pre-SET motif family protein 0.0067 0.0639 0.1069
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.036 0.4552 0.5194
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.025 0.0254
Brugia malayi Cathepsin L-like precursor 0.0037 0.024 0.0401
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0415 0.0415
Brugia malayi Cathepsin L-like cysteine proteinase 0.0025 0.0076 0.0128
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0046 0.0363 0.223
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0415 0.0415
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0129 0.1464 0.8997
Echinococcus multilocularis cysteine protease 0.0037 0.024 0.024
Echinococcus multilocularis snurportin 1 0.067 0.8702 0.8702
Loa Loa (eye worm) hypothetical protein 0.0319 0.4007 0.4563
Echinococcus multilocularis GA binding protein alpha chain 0.0083 0.0852 0.0852
Loa Loa (eye worm) hypothetical protein 0.003 0.0143 0.0087
Plasmodium vivax acetyl-CoA synthetase, putative 0.0024 0.0068 0.1059
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0037 0.024 0.035
Echinococcus multilocularis muscleblind protein 1 0.0319 0.4007 0.4007
Echinococcus multilocularis microtubule associated protein 2 0.0768 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Loa Loa (eye worm) ctsf protein 0.0037 0.024 0.0199
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0062 0.0573 0.0567
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0024 0.0068 0.0068
Brugia malayi Cathepsin L-like precursor 0.0037 0.024 0.0401
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0037 0.024 0.035
Loa Loa (eye worm) hypothetical protein 0.0025 0.0076 0.001
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0051 0.0426 0.0623
Loa Loa (eye worm) hypothetical protein 0.0025 0.0076 0.001
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0062 0.0573 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0024 0.0068 0.0833
Echinococcus multilocularis importin subunit beta 1 0.0063 0.0584 0.0584
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0104 0.0493
Echinococcus multilocularis cathepsin L cysteine protease 0.0037 0.024 0.024
Trypanosoma cruzi cysteine peptidase, putative 0.0037 0.024 0.1472
Echinococcus multilocularis muscleblind protein 0.0319 0.4007 0.4007
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0037 0.024 0.035
Schistosoma mansoni cathepsin F (C01 family) 0.0025 0.0076 0.0076
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.1628 1
Onchocerca volvulus 0.0062 0.0573 0.0746
Plasmodium falciparum importin beta, putative 0.0063 0.0584 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0062 0.0573 0.3236
Trichomonas vaginalis alpha-glucosidase, putative 0.008 0.0812 0.1188
Schistosoma mansoni alpha glucosidase 0.008 0.0812 0.0812
Brugia malayi cathepsin L-like precursor 0.0025 0.0076 0.0128
Leishmania major 4-coumarate:coa ligase-like protein 0.0062 0.0573 0.3236
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0024 0.0068 0.005
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.0263
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Schistosoma mansoni importin beta-1 0.0063 0.0584 0.0584
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.0263
Trypanosoma cruzi cysteine peptidase, putative 0.0141 0.1628 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0062 0.0573 0.3236
Entamoeba histolytica cysteine proteinase, putative 0.0037 0.024 0.2949
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0037 0.024 0.035
Schistosoma mansoni ets-related 0.0252 0.3106 0.3106
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.025 0.0254
Trypanosoma brucei glycosyl hydrolase-like protein 0.003 0.0143 0.0877
Schistosoma mansoni cathepsin F (C01 family) 0.0037 0.024 0.024
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0024 0.0068 0.0416
Plasmodium falciparum acyl-CoA synthetase 0.0041 0.0295 0.505
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0691 0.8974 1
Brugia malayi AMP-binding enzyme family protein 0.0062 0.0573 0.0958
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.0263
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.008 0.0812 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.0263
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.0639 0.0639
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0041 0.0295 0.0304
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0076 0.0112
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0038 0.025 0.0254
Entamoeba histolytica Ran family GTPase 0.0046 0.0363 0.447
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0037 0.024 0.035
Loa Loa (eye worm) hypothetical protein 0.0062 0.0573 0.0585
Entamoeba histolytica acyl-coA synthetase, putative 0.0062 0.0573 0.705
Onchocerca volvulus 0.0208 0.2526 0.3632
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0068 0.005
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.0674 0.0674
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.0674 0.814
Echinococcus granulosus neutral alpha glucosidase AB 0.008 0.0812 0.0812
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.003 0.0143 0.1758
Entamoeba histolytica acyl-CoA synthetase, putative 0.0062 0.0573 0.705
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0104 0.0641
Loa Loa (eye worm) hypothetical protein 0.0027 0.0104 0.0042
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.0674 0.0727
Leishmania major cathepsin L-like protease 0.0037 0.024 0.1102
Echinococcus granulosus importin subunit beta 1 0.0063 0.0584 0.0584
Plasmodium vivax vivapain-2 0.0037 0.024 0.3749
Mycobacterium ulcerans acyl-CoA synthetase 0.0062 0.0573 0.0567
Leishmania major cathepsin L-like protease 0.0141 0.1628 1
Leishmania major cathepsin L-like protease 0.0141 0.1628 1
Leishmania major glycosyl hydrolase-like protein 0.003 0.0143 0.0481
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0415 0.0403
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0046 0.0363 0.0342
Loa Loa (eye worm) hypothetical protein 0.0025 0.0076 0.001
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0024 0.0068 0.0416
Trypanosoma brucei importin beta-1 subunit, putative 0.0063 0.0584 0.3591
Loa Loa (eye worm) hypothetical protein 0.0067 0.0639 0.0662
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0067 0.0639 0.0639
Loa Loa (eye worm) fibroinase 0.0037 0.024 0.0199
Echinococcus granulosus GA binding protein alpha chain 0.0083 0.0852 0.0852
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0037 0.024 0.035
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0051 0.0426 0.0623
Trypanosoma brucei glucosidase, putative 0.008 0.0812 0.499
Echinococcus granulosus snurportin 1 0.067 0.8702 0.8702
Echinococcus granulosus cathepsin l1 0.0037 0.024 0.024
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0068 0.0113
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0037 0.024 0.035
Echinococcus granulosus lysosomal alpha glucosidase 0.036 0.4552 0.4552
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0024 0.0068 0.0113
Brugia malayi Pre-SET motif family protein 0.0466 0.5974 1
Brugia malayi Fli-1 protein 0.0252 0.3106 0.5199
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.024 0.035
Echinococcus multilocularis neutral alpha glucosidase AB 0.008 0.0812 0.0812
Schistosoma mansoni ran 0.0046 0.0363 0.0363
Echinococcus granulosus cathepsin l cysteine peptidase 0.0037 0.024 0.024
Brugia malayi Muscleblind-like protein 0.0319 0.4007 0.6707
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0046 0.0363 0.0608

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 800 nM Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay ChEMBL. 18690677
MIC99 (functional) > 100 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv in iron-deficient GAST medium after 10 to 14 days by broth dilution method ChEMBL. 18690677
MIC99 (functional) > 100 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv in iron-replete GAST medium after 10 to 14 days by broth dilution method ChEMBL. 18690677

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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