Detailed information for compound 309460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 642.766 | Formula: C31H42N6O7S
  • H donors: 6 H acceptors: 6 LogP: 1.04 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C)Cc1ccccc1)C(C)C)CC(=O)N)N
  • InChi: 1S/C31H42N6O7S/c1-18(2)26(37-29(41)24(15-25(33)38)35-27(39)22(32)17-45)30(42)36-23(14-20-10-6-4-7-11-20)28(40)34-19(3)31(43)44-16-21-12-8-5-9-13-21/h4-13,18-19,22-24,26,45H,14-17,32H2,1-3H3,(H2,33,38)(H,34,40)(H,35,39)(H,36,42)(H,37,41)/t19-,22-,23-,24-,26-/m0/s1
  • InChiKey: TYHNWJHQRDLUOY-VNJQJXRGSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Gallus gallus Myosin light chain kinase, smooth muscle Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis serine:threonine protein kinase Get druggable targets OG5_133428 All targets in OG5_133428
Echinococcus granulosus serine:threonine protein kinase Get druggable targets OG5_133428 All targets in OG5_133428
Echinococcus multilocularis myosin light chain kinase, smooth muscle Get druggable targets OG5_133428 All targets in OG5_133428
Echinococcus granulosus myosin light chain kinase smooth muscle Get druggable targets OG5_133428 All targets in OG5_133428

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
Giardia lamblia Cathepsin B precursor 0.0209 0.4025 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Echinococcus granulosus cathepsin L 0.0075 0.135 0.135
Leishmania major cathepsin L-like protease 0.035 0.6832 1
Brugia malayi Cathepsin L-like precursor 0.035 0.6832 0.6832
Onchocerca volvulus Cathepsin L homolog 0.035 0.6832 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.035 0.6832 1
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Brugia malayi fibroinase precursor 0.0075 0.135 0.135
Leishmania major cysteine peptidase A (CPA) 0.035 0.6832 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0187 0.3572 0.3572
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0209 0.4025 0.3093
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0075 0.135 0.135
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Brugia malayi Cathepsin L-like precursor 0.035 0.6832 0.6832
Entamoeba histolytica cysteine proteinase, putative 0.0187 0.3572 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0075 0.135 0.135
Echinococcus multilocularis cathepsin b 0.0508 1 1
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.035 0.6832 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Loa Loa (eye worm) hypothetical protein 0.0508 1 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0075 0.135 0.135
Echinococcus multilocularis cysteine protease 0.035 0.6832 0.6832
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.035 0.6832 1
Echinococcus granulosus titin 0.0008 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0075 0.135 0.135
Brugia malayi Cathepsin L-like precursor 0.035 0.6832 0.6832
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0187 0.3572 0.3572
Trypanosoma cruzi cysteine peptidase, putative 0.0111 0.2064 0.0826
Leishmania major cathepsin L-like protease 0.035 0.6832 1
Echinococcus granulosus cysteine protease 0.0187 0.3572 0.3572
Loa Loa (eye worm) hypothetical protein 0.035 0.6832 0.6832
Echinococcus granulosus cathepsin l cysteine peptidase 0.035 0.6832 0.6832
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.035 0.6832 1
Schistosoma mansoni serine/threonine protein kinase 0.0008 0.0006 0.0006
Toxoplasma gondii cathepsin CPL 0.035 0.6832 1
Leishmania major cathepsin L-like protease 0.035 0.6832 1
Plasmodium vivax vivapain-1 0.0187 0.3572 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.035 0.6832 1
Trypanosoma cruzi cruzipain precursor, putative 0.0111 0.2064 0.0826
Loa Loa (eye worm) cysteine protease 0.035 0.6832 0.6832
Echinococcus granulosus cathepsin L cysteine proteinase 0.035 0.6832 0.6832
Echinococcus multilocularis cysteine protease 0.035 0.6832 0.6832
Echinococcus granulosus cathepsin b 0.0508 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0187 0.3572 0.4054
Echinococcus multilocularis myosin light chain kinase, smooth muscle 0.0294 0.5715 0.5715
Trypanosoma cruzi cysteine peptidase, putative 0.035 0.6832 0.6337
Schistosoma mansoni cathepsin F (C01 family) 0.035 0.6832 0.6832
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Brugia malayi Papain family cysteine protease containing protein 0.0075 0.135 0.135
Echinococcus multilocularis cathepsin L cysteine protease 0.035 0.6832 0.6832
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0075 0.135 0.135
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Brugia malayi cahepsin L-like non-peptiedase homolog 0.0075 0.135 0.135
Leishmania major cathepsin L-like protease 0.035 0.6832 1
Brugia malayi cathepsin L-like cysteine proteinase 0.0075 0.135 0.135
Loa Loa (eye worm) hypothetical protein 0.0075 0.135 0.135
Giardia lamblia Cathepsin B precursor 0.0209 0.4025 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.035 0.6832 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Trypanosoma cruzi cruzipain precursor, putative 0.035 0.6832 0.6337
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Entamoeba histolytica cysteine proteinase, putative 0.0187 0.3572 0.4054
Brugia malayi cathepsin L-like precursor 0.0239 0.4609 0.4609
Schistosoma mansoni cathepsin B (C01 family) 0.0075 0.135 0.135
Loa Loa (eye worm) papain family cysteine protease containing protein 0.035 0.6832 0.6832
Plasmodium vivax unspecified product 0.0111 0.2064 0.1303
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0187 0.3572 0.3572
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0187 0.3572 0.4054
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0187 0.3572 0.2569
Loa Loa (eye worm) hypothetical protein 0.0075 0.135 0.135
Schistosoma mansoni subfamily C1A unassigned peptidase (C01 family) 0.0075 0.135 0.135
Brugia malayi Cathepsin L-like precursor 0.035 0.6832 0.6832
Schistosoma mansoni cathepsin S (C01 family) 0.0075 0.135 0.135
Echinococcus granulosus titin 0.0008 0.0006 0.0006
Onchocerca volvulus 0.0008 0.0006 0.0008
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0075 0.135 0.135
Onchocerca volvulus Cathepsin L homolog 0.0075 0.135 0.1976
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.035 0.6832 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2064 0.2064
Schistosoma mansoni subfamily C1A non-peptidase homologue (C01 family) 0.0075 0.135 0.135
Trypanosoma brucei cysteine peptidase C (CPC) 0.0209 0.4025 0.139
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0008 0.0006 0.0006
Onchocerca volvulus 0.035 0.6832 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.035 0.6832 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2064 0.2064
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0209 0.4025 0.4025
Schistosoma mansoni titin 0.0008 0.0006 0.0006
Schistosoma mansoni cathepsin F (C01 family) 0.035 0.6832 0.6832
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Loa Loa (eye worm) hypothetical protein 0.0111 0.2064 0.2064
Brugia malayi Papain family cysteine protease containing protein 0.0075 0.135 0.135
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Loa Loa (eye worm) ctsf protein 0.035 0.6832 0.6832
Brugia malayi Cathepsin L-like cysteine proteinase 0.0239 0.4609 0.4609
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Loa Loa (eye worm) cysteine proteinase cathepsin Z 0.0075 0.135 0.135
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0508 1 1
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0239 0.4609 0.5946
Trypanosoma cruzi cysteine peptidase, putative 0.035 0.6832 0.6337
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0111 0.2064 0.2064
Plasmodium vivax vivapain-2 0.035 0.6832 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0508 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0075 0.135 0.135
Onchocerca volvulus 0.035 0.6832 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Brugia malayi Cathepsin L-like precursor 0.0111 0.2064 0.2064
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0111 0.2064 0.2064
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0239 0.4609 0.3768
Plasmodium falciparum cysteine proteinase falcipain 2a 0.035 0.6832 1
Brugia malayi Papain family cysteine protease containing protein 0.0187 0.3572 0.3572
Loa Loa (eye worm) hypothetical protein 0.0239 0.4609 0.4609
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.035 0.6832 1
Entamoeba histolytica cysteine proteinase, putative 0.0187 0.3572 0.4054
Echinococcus multilocularis cathepsin l cysteine peptidase 0.035 0.6832 0.6832
Trypanosoma cruzi cysteine peptidase, putative 0.035 0.6832 0.6337
Onchocerca volvulus Cathepsin L homolog 0.035 0.6832 1
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0075 0.135 0.135
Leishmania major cathepsin L-like protease 0.035 0.6832 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0209 0.4025 0.488
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Echinococcus multilocularis cathepsin b 0.0508 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Echinococcus multilocularis cathepsin L cysteine protease 0.035 0.6832 0.6832
Loa Loa (eye worm) hypothetical protein 0.0075 0.135 0.135
Entamoeba histolytica cysteine proteinase 1, putative 0.0187 0.3572 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.035 0.6832 1
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Entamoeba histolytica cysteine protease, putative 0.035 0.6832 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Schistosoma mansoni cathepsin C 0.0075 0.135 0.135
Entamoeba histolytica cysteine proteinase, putative 0.0239 0.4609 0.5946
Leishmania major cathepsin L-like protease 0.035 0.6832 1
Onchocerca volvulus 0.035 0.6832 1
Brugia malayi Cathepsin L-like precursor 0.0239 0.4609 0.4609
Brugia malayi Cathepsin L-like precursor 0.0239 0.4609 0.4609
Brugia malayi cathepsin L precursor 0.0075 0.135 0.135
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Brugia malayi Cathepsin L-like precursor 0.035 0.6832 0.6832
Brugia malayi cathepsin Z-like cysteine proteinase 0.0075 0.135 0.135
Schistosoma mansoni cathepsin s 0.0111 0.2064 0.2064
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0239 0.4609 0.5946
Onchocerca volvulus 0.0239 0.4609 0.6747
Plasmodium vivax vivapain-3 0.0187 0.3572 0.4054
Schistosoma mansoni cathepsin F (C01 family) 0.0239 0.4609 0.4609
Loa Loa (eye worm) hypothetical protein 0.0075 0.135 0.135
Entamoeba histolytica cysteine proteinase, putative 0.0187 0.3572 0.4054
Onchocerca volvulus Cathepsin F homolog 0.035 0.6832 1
Brugia malayi Cathepsin L-like precursor 0.035 0.6832 0.6832
Toxoplasma gondii cathepsin B 0.0209 0.4025 0.488
Loa Loa (eye worm) fibroinase 0.035 0.6832 0.6832
Plasmodium vivax unspecified product 0.0187 0.3572 0.4054
Loa Loa (eye worm) hypothetical protein 0.0239 0.4609 0.4609
Loa Loa (eye worm) hypothetical protein 0.0075 0.135 0.135
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Entamoeba histolytica cysteine proteinase 2 0.0187 0.3572 0.4054
Loa Loa (eye worm) hypothetical protein 0.0239 0.4609 0.4609
Trypanosoma cruzi cysteine protease, putative 0.0187 0.3572 0.2569
Trypanosoma cruzi cysteine proteinase, putative 0.0187 0.3572 0.2569
Echinococcus multilocularis serine:threonine protein kinase 0.0294 0.5715 0.5715
Leishmania major cathepsin L-like protease 0.035 0.6832 1
Echinococcus granulosus cathepsin L cysteine protease 0.0187 0.3572 0.3572
Onchocerca volvulus 0.0075 0.135 0.1976
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.035 0.6832 0.6832
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.035 0.6832 1
Plasmodium vivax vivapain-2 0.035 0.6832 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Echinococcus granulosus cathepsin l1 0.035 0.6832 0.6832
Plasmodium falciparum cysteine proteinase falcipain 2b 0.035 0.6832 1
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Trypanosoma cruzi cysteine proteinase, putative 0.0187 0.3572 0.2569
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Echinococcus granulosus myosin light chain kinase smooth muscle 0.0294 0.5715 0.5715
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Brugia malayi Papain family cysteine protease containing protein 0.035 0.6832 0.6832
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0075 0.135 0.135
Echinococcus granulosus cathepsin L 0.0187 0.3572 0.3572
Giardia lamblia Cathepsin B precursor 0.0209 0.4025 1
Brugia malayi cathepsin F-like cysteine proteinase 0.0075 0.135 0.135
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0008 0.0006 0.0006
Loa Loa (eye worm) CAMK protein kinase 0.0008 0.0006 0.0006
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0075 0.135 0.135
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0508 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0508 1 1
Leishmania major cathepsin L-like protease 0.035 0.6832 1
Onchocerca volvulus 0.035 0.6832 1
Trypanosoma cruzi cysteine peptidase, putative 0.0187 0.3572 0.2569
Echinococcus granulosus cathepsin b 0.0508 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0187 0.3572 0.3572
Brugia malayi Immunoglobulin I-set domain containing protein 0.0008 0.0006 0.0006
Brugia malayi cathepsin Z-like cysteine proteinase 0.0075 0.135 0.135
Loa Loa (eye worm) cathepsin B 0.0209 0.4025 0.4025
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.035 0.6832 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Echinococcus multilocularis cathepsin L 0.0075 0.135 0.135
Brugia malayi cathepsin F-like cysteine proteinase 0.0111 0.2064 0.2064
Onchocerca volvulus 0.035 0.6832 1
Schistosoma mansoni subfamily C1A unassigned peptidase (C01 family) 0.0075 0.135 0.135
Trypanosoma cruzi cysteine peptidase, putative 0.035 0.6832 0.6337
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0508 1 1
Brugia malayi protein unc-22 0.0008 0.0006 0.0006
Plasmodium falciparum cysteine proteinase falcipain 1 0.0187 0.3572 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.035 0.6832 1
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Entamoeba histolytica cysteine protease, putative 0.0187 0.3572 0.4054
Onchocerca volvulus 0.035 0.6832 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.035 0.6832 0.6832
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.035 0.6832 1
Echinococcus multilocularis titin 0.0008 0.0006 0.0006
Echinococcus granulosus cathepsin l1 0.0239 0.4609 0.4609
Entamoeba histolytica cysteine proteinase, putative 0.035 0.6832 1
Echinococcus granulosus serine:threonine protein kinase 0.0294 0.5715 0.5715
Plasmodium falciparum cysteine proteinase falcipain 3 0.035 0.6832 1
Echinococcus multilocularis cathepsin L 0.0187 0.3572 0.3572
Onchocerca volvulus 0.035 0.6832 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 uM Inhibition of native form of chicken MLCK (myosin light chain kinase) ChEMBL. 2308147
IC50 (binding) = 8 uM Inhibition of native form of chicken MLCK (myosin light chain kinase) ChEMBL. 2308147

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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