Detailed information for compound 948358

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 726.303 | Formula: C41H48ClN5O5
  • H donors: 2 H acceptors: 5 LogP: 8.43 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCOC(=O)/C=C/c1ccc(cc1OCC)NC(=O)C1(CCC1)NC(=O)c1ccc2c(c1)n(C)c(c2C1CCCC1)c1ncc(cn1)Cl
  • InChi: 1S/C41H48ClN5O5/c1-4-6-7-10-22-52-35(48)19-16-27-14-17-31(24-34(27)51-5-2)45-40(50)41(20-11-21-41)46-39(49)29-15-18-32-33(23-29)47(3)37(36(32)28-12-8-9-13-28)38-43-25-30(42)26-44-38/h14-19,23-26,28H,4-13,20-22H2,1-3H3,(H,45,50)(H,46,49)/b19-16+
  • InChiKey: QIGGQODFFQVCBK-KNTRCKAVSA-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
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0486 0.0467
Echinococcus granulosus cathepsin L cysteine proteinase 0.0039 0.0379 0.036
Leishmania major cathepsin L-like protease 0.0085 0.1075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Plasmodium vivax vivapain-2 0.0039 0.0379 0.7656
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0486 0.437
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0039 0.0379 0.7656
Loa Loa (eye worm) hypothetical protein 0.0026 0.0183 0.0689
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.002 0.0074
Brugia malayi Serine/threonine-protein kinase SULU 0.0188 0.2655 1
Echinococcus granulosus tumor protein p63 0.0328 0.4787 0.4777
Onchocerca volvulus 0.0039 0.0379 0.5844
Schistosoma mansoni serine/threonine protein kinase 0.0188 0.2655 0.264
Brugia malayi Papain family cysteine protease containing protein 0.0039 0.0379 0.1427
Onchocerca volvulus 0.003 0.0239 0.1683
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0364 0.4254
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0486 0.1831
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0029 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0183 0.0164
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0188 0.2655 0.264
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0185 0.0698
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0183 0.3182
Onchocerca volvulus 0.0039 0.0379 0.5844
Plasmodium vivax unspecified product 0.002 0.0091 0.1373
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0039 0.0379 0.7656
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0039 0.0379 0.1427
Trypanosoma brucei trypanothione reductase 0.0046 0.0486 0.437
Onchocerca volvulus 0.0039 0.0379 0.5844
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0486 0.0467
Plasmodium vivax vivapain-3 0.002 0.0091 0.1373
Mycobacterium tuberculosis Probable reductase 0.0105 0.1383 0.8837
Echinococcus multilocularis chromobox protein 1 0.0068 0.0817 0.0799
Toxoplasma gondii cathepsin CPL 0.0039 0.0379 0.7656
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0185 0.0698
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.002 0.0074
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0408 0.6717
Brugia malayi Heterochromatin protein 1 0.0068 0.0817 0.3079
Trypanosoma cruzi major cysteine proteinase, putative 0.0053 0.0592 0.5382
Onchocerca volvulus 0.0026 0.0185 0.0072
Trypanosoma cruzi cysteine proteinase, putative 0.002 0.0091 0.06
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Leishmania major cysteine peptidase A (CPA) 0.0039 0.0379 0.3346
Trypanosoma cruzi cysteine peptidase, putative 0.002 0.0091 0.06
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.002 0.0091 0.06
Entamoeba histolytica cysteine proteinase, putative 0.0039 0.0379 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0518 0.1952
Echinococcus granulosus cathepsin L 0.002 0.0091 0.0072
Brugia malayi hypothetical protein 0.0188 0.2655 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0039 0.0379 0.444
Onchocerca volvulus 0.0039 0.0379 0.5844
Loa Loa (eye worm) hypothetical protein 0.0026 0.0183 0.0689
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0364 0.4254
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0183 0.1955
Echinococcus multilocularis chromobox protein 1 0.0068 0.0817 0.0799
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0195 0.2114
Echinococcus granulosus intermediate filament protein 0.0026 0.0185 0.0166
Echinococcus granulosus cathepsin l1 0.0026 0.0183 0.0164
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.1561 1
Brugia malayi Papain family cysteine protease containing protein 0.002 0.0091 0.0345
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0183 0.0689
Trypanosoma cruzi cysteine proteinase, putative 0.002 0.0091 0.06
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0029 0.0009
Toxoplasma gondii thioredoxin reductase 0.0046 0.0486 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0039 0.0379 0.036
Brugia malayi Cathepsin L-like precursor 0.0026 0.0183 0.0689
Schistosoma mansoni lamin 0.0026 0.0185 0.0166
Brugia malayi Cathepsin L-like precursor 0.0039 0.0379 0.1427
Echinococcus multilocularis cysteine protease 0.0039 0.0379 0.036
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.1561 1
Brugia malayi Cathepsin L-like precursor 0.0039 0.0379 0.1427
Onchocerca volvulus 0.0039 0.0379 0.5844
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0039 0.0379 0.444
Brugia malayi Cathepsin L-like precursor 0.0039 0.0379 0.1427
Brugia malayi Latrophilin receptor protein 2 0.0015 0.002 0.0074
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0408 0.4811
Plasmodium vivax vivapain-1 0.002 0.0091 0.1373
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.1561 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Leishmania major cathepsin L-like protease 0.0039 0.0379 0.3346
Trypanosoma cruzi cruzipain precursor, putative 0.0085 0.1075 1
Onchocerca volvulus Cathepsin L homolog 0.0039 0.0379 0.5844
Echinococcus granulosus chromobox protein 1 0.0068 0.0817 0.0799
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0291 0.1095
Loa Loa (eye worm) ctsf protein 0.0039 0.0379 0.1427
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0524 0.1974
Brugia malayi chromobox protein homolog 3 0.0038 0.0364 0.1372
Trypanosoma cruzi cysteine peptidase, putative 0.0085 0.1075 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.1383 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0486 0.2985
Schistosoma mansoni cathepsin F (C01 family) 0.0039 0.0379 0.036
Loa Loa (eye worm) hypothetical protein 0.0038 0.0364 0.1372
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0029 0.0009
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.002 0.0091 0.0072
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0188 0.2655 0.264
Plasmodium falciparum cysteine proteinase falcipain 3 0.0039 0.0379 0.7656
Schistosoma mansoni cathepsin F (C01 family) 0.0039 0.0379 0.036
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0039 0.0379 0.444
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0817 1
Brugia malayi Thioredoxin reductase 0.0046 0.0486 0.1831
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0039 0.0379 0.444
Echinococcus multilocularis musashi 0.0026 0.0185 0.0166
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.002 0.0091 0.0796
Echinococcus multilocularis cathepsin L 0.002 0.0091 0.0072
Plasmodium falciparum thioredoxin reductase 0.0046 0.0486 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0039 0.0379 0.036
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.1383 0.8837
Echinococcus multilocularis lamin 0.0026 0.0185 0.0166
Treponema pallidum NADH oxidase 0.0016 0.0029 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0039 0.0379 0.036
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0183 0.1955
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.002 0.0074
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0185 0.0698
Schistosoma mansoni microtubule-associated protein tau 0.0671 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0039 0.0379 0.036
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0039 0.0379 0.444
Trypanosoma cruzi cysteine peptidase, putative 0.0085 0.1075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.002 0.0091 0.06
Echinococcus multilocularis microtubule associated protein 2 0.0671 1 1
Echinococcus multilocularis tumor protein p63 0.0328 0.4787 0.4777
Plasmodium vivax vivapain-2 0.0039 0.0379 0.7656
Leishmania major cathepsin L-like protease 0.0039 0.0379 0.3346
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0188 0.2655 1
Entamoeba histolytica cysteine proteinase, putative 0.0039 0.0379 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Leishmania major cathepsin L-like protease 0.0085 0.1075 1
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.0817 0.3079
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Brugia malayi Cathepsin L-like precursor 0.0039 0.0379 0.1427
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Loa Loa (eye worm) hypothetical protein 0.0026 0.0185 0.0698
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.1383 0.8837
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0039 0.0379 0.036
Leishmania major cathepsin L-like protease 0.0039 0.0379 0.3346
Brugia malayi Cathepsin L-like cysteine proteinase 0.0026 0.0183 0.0689
Onchocerca volvulus 0.0039 0.0379 0.5844
Schistosoma mansoni chromobox protein 0.0068 0.0817 0.0799
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0486 1
Schistosoma mansoni intermediate filament proteins 0.0026 0.0185 0.0166
Echinococcus granulosus lamin dm0 0.0026 0.0185 0.0166
Trypanosoma cruzi cysteine peptidase, putative 0.0039 0.0379 0.3346
Leishmania major cathepsin L-like protease 0.0039 0.0379 0.3346
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0039 0.0379 0.444
Entamoeba histolytica cysteine protease, putative 0.0039 0.0379 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.002 0.0091 0.0072
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0364 0.5408
Onchocerca volvulus Cathepsin L homolog 0.0039 0.0379 0.5844
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.1383 0.8837
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0039 0.0379 0.444
Loa Loa (eye worm) hypothetical protein 0.0039 0.0379 0.1427
Loa Loa (eye worm) hypothetical protein 0.0048 0.0524 0.1974
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0029 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Schistosoma mansoni hypothetical protein 0.0033 0.0291 0.0271
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Echinococcus multilocularis lamin dm0 0.0026 0.0185 0.0166
Leishmania major cathepsin L-like protease 0.0085 0.1075 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.002 0.0091 0.1373
Onchocerca volvulus 0.0026 0.0185 0.0072
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0029 0.0108
Echinococcus granulosus cathepsin L cysteine protease 0.002 0.0091 0.0072
Echinococcus granulosus lamin 0.0026 0.0185 0.0166
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Echinococcus granulosus cathepsin l1 0.0039 0.0379 0.036
Leishmania major trypanothione reductase 0.0046 0.0486 0.437
Trypanosoma cruzi cysteine peptidase, putative 0.0085 0.1075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Loa Loa (eye worm) fibroinase 0.0039 0.0379 0.1427
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0039 0.0379 0.444
Loa Loa (eye worm) cysteine protease 0.0039 0.0379 0.1427
Brugia malayi Cathepsin L-like precursor 0.0039 0.0379 0.1427
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0029 0.5
Loa Loa (eye worm) glutathione reductase 0.0046 0.0486 0.1831
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.002 0.0091 0.0072
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.002 0.0091 0.0796
Brugia malayi Cathepsin L-like precursor 0.0039 0.0379 0.1427
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0408 0.4811
Onchocerca volvulus 0.0039 0.0379 0.5844
Loa Loa (eye worm) hypothetical protein 0.0033 0.0291 0.1095
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0039 0.0379 0.444
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0817 1
Plasmodium falciparum glutathione reductase 0.0046 0.0486 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0039 0.0379 0.444
Echinococcus granulosus chromobox protein 1 0.0068 0.0817 0.0799
Onchocerca volvulus 0.0048 0.0518 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0072 0.0879 0.8128
Loa Loa (eye worm) hypothetical protein 0.0026 0.0178 0.0671
Onchocerca volvulus Cathepsin F homolog 0.0039 0.0379 0.5844
Echinococcus granulosus cysteine protease 0.002 0.0091 0.0072
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0029 0.0009
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0029 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0029 0.5
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0039 0.0379 0.1427
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0524 0.1974
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.1383 0.8837
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.002 0.0091 0.06
Loa Loa (eye worm) hypothetical protein 0.003 0.0239 0.0902
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Trypanosoma cruzi cysteine protease, putative 0.002 0.0091 0.06
Brugia malayi intermediate filament protein 0.0026 0.0185 0.0698
Brugia malayi Cathepsin L-like precursor 0.0026 0.0183 0.0689
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0195 0.2114
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0524 0.1974
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.1561 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0085 0.1075 1
Brugia malayi glutathione reductase 0.0046 0.0486 0.1831
Echinococcus multilocularis cysteine protease 0.0039 0.0379 0.036
Plasmodium vivax glutathione reductase, putative 0.0046 0.0486 1
Brugia malayi cathepsin L-like precursor 0.0026 0.0183 0.0689
Brugia malayi Papain family cysteine protease containing protein 0.002 0.0091 0.0345
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0518 0.05
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0039 0.0379 0.444
Schistosoma mansoni chromobox protein 0.0068 0.0817 0.0799
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0029 0.5
Schistosoma mansoni lamin 0.0026 0.0185 0.0166
Leishmania major cathepsin L-like protease 0.0039 0.0379 0.3346
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0039 0.0379 0.444

Activities

Activity type Activity value Assay description Source Reference
T1/2 (ADMET) = 1073 min Prodrug conversion in human liver microsomes assessed as half life ChEMBL. 25515558

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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