Detailed information for compound 403413

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1820.91 | Formula: C84H113N19O27
  • H donors: 24 H acceptors: 26 LogP: -3.64 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1C(=O)NCC(=O)NC(CCCNC(=O)C(CCc2c[nH]c3c2cccc3)N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC1C)CC(=O)c1ccccc1N)C(CC(=O)O)C)CO)CC(=O)O)CC(=O)O)CC(=O)N)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C84H113N19O27/c1-5-6-7-8-9-10-11-26-64(107)95-55(31-46-38-90-53-24-17-14-20-48(46)53)78(123)98-56(33-63(87)106)79(124)100-59(36-70(116)117)80(125)103-72-44(4)130-84(129)60(32-62(105)49-21-12-15-22-50(49)85)101-83(128)71(42(2)30-67(110)111)102-81(126)61(41-104)96-66(109)39-91-75(120)57(34-68(112)113)97-73(118)43(3)93-77(122)58(35-69(114)115)99-76(121)54(94-65(108)40-92-82(72)127)25-18-29-88-74(119)51(86)28-27-45-37-89-52-23-16-13-19-47(45)52/h12-17,19-24,37-38,42-44,51,54-61,71-72,89-90,104H,5-11,18,25-36,39-41,85-86H2,1-4H3,(H2,87,106)(H,88,119)(H,91,120)(H,92,127)(H,93,122)(H,94,108)(H,95,107)(H,96,109)(H,97,118)(H,98,123)(H,99,121)(H,100,124)(H,101,128)(H,102,126)(H,103,125)(H,110,111)(H,112,113)(H,114,115)(H,116,117)
  • InChiKey: OQBIADUXRVDNQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0104 0.0214 0.0407
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0184 0.1109 0.5
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.016 0.0835 0.1587
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.055 0.5189 0.9853
Trichomonas vaginalis CMGC family protein kinase 0.0557 0.5264 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0358 0.3042 0.4494
Entamoeba histolytica cell division protein kinase 2, putative 0.016 0.0835 0.123
Entamoeba histolytica cell division protein kinase 2, putative 0.016 0.0835 0.123
Entamoeba histolytica casein kinase, putative 0.0557 0.5264 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.055 0.5189 0.9853
Onchocerca volvulus 0.0648 0.6281 1
Schistosoma mansoni serine/threonine protein kinase 0.0358 0.3042 0.5601
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0122 0.0419 0.0219
Loa Loa (eye worm) hypothetical protein 0.0297 0.2368 0.2209
Echinococcus multilocularis cyclin dependent kinase 1 0.016 0.0835 0.1587
Trichomonas vaginalis CMGC family protein kinase 0.0121 0.0399 0.0366
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.055 0.5189 0.9853
Echinococcus multilocularis 0.0147 0.0688 0.1307
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0122 0.0419 0.0405
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0648 0.6281 0.6203
Trichomonas vaginalis CMGC family protein kinase 0.0557 0.5264 1
Schistosoma mansoni protein kinase 0.02 0.1284 0.2118
Schistosoma mansoni protein kinase 0.0557 0.5264 1
Trypanosoma brucei protein kinase, putative 0.0121 0.0399 0.0366
Brugia malayi intracellular kinase 0.0121 0.0399 0.0189
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0557 0.5264 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0147 0.0694 0.095
Onchocerca volvulus 0.014 0.061 0.0359
Echinococcus granulosus cyclin dependent kinase 1 0.016 0.0835 0.1587
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0557 0.5264 0.5165
Plasmodium falciparum protein kinase 5 0.016 0.0835 0.123
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0121 0.0399 0.0758
Plasmodium falciparum glycogen synthase kinase 3 0.0121 0.0399 0.0366
Brugia malayi Protein kinase domain containing protein 0.0358 0.3042 0.289
Trypanosoma brucei Casein kinase II 0.0557 0.5264 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0214 0.001
Schistosoma mansoni serine/threonine protein kinase 0.0147 0.0694 0.095
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0121 0.0399 0.0199
Schistosoma mansoni protein kinase 0.0147 0.0688 0.0938
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0104 0.0214 0.0407
Onchocerca volvulus 0.014 0.061 0.0359
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.016 0.0835 0.0644
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0358 0.3042 0.578
Trichomonas vaginalis CMGC family protein kinase 0.0557 0.5264 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.016 0.0835 0.123
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0122 0.0419 0.0405
Toxoplasma gondii CMGC kinase, CK2 family 0.0557 0.5264 1
Echinococcus multilocularis protein kinase shaggy 0.0121 0.0399 0.0758
Echinococcus multilocularis CDC7 cell division cycle 7 0.014 0.061 0.1159
Echinococcus granulosus mitogen activated protein kinase 14 0.055 0.5189 0.9859
Giardia lamblia Kinase, CMGC CK2 0.0557 0.5264 1
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0184 0.1109 0.5
Brugia malayi Casein kinase II, alpha chain 0.0557 0.5264 0.516
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0358 0.3042 0.2897
Entamoeba histolytica protein kinase, putative 0.0122 0.0419 0.0405
Echinococcus granulosus casein kinase ii subunit alpha 0.0557 0.5264 1
Echinococcus granulosus protein kinase shaggy 0.0121 0.0399 0.0758
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0358 0.3042 0.2897
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0184 0.1109 0.1772
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0184 0.1109 0.5
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0379 0.3275 0.3128
Schistosoma mansoni serine/threonine protein kinase 0.014 0.061 0.0784
Echinococcus multilocularis casein kinase ii subunit alpha 0.0557 0.5264 1
Plasmodium vivax unspecified product 0.0557 0.5264 1
Schistosoma mansoni serine/threonine protein kinase 0.0379 0.3275 0.6062
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0297 0.2368 0.4499
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0982 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0122 0.0419 0.0405
Schistosoma mansoni serine/threonine protein kinase 0.0122 0.0419 0.0405
Giardia lamblia Kinase, CDC7 0.014 0.061 0.0784
Entamoeba histolytica protein kinase, putative 0.0121 0.0399 0.0366
Plasmodium vivax serine/threonine kinase-1, putative 0.0147 0.0694 0.095
Echinococcus granulosus CDC7 cell division cycle 7 0.014 0.061 0.1159
Trichomonas vaginalis CMGC family protein kinase 0.0557 0.5264 1
Brugia malayi probable protein kinase 0.02 0.1284 0.1093
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate synthase 0.0184 0.1109 0.1772
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0297 0.2368 0.4266
Leishmania major protein kinase, putative 0.0147 0.0694 0.095
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate synthase, putative 0.0184 0.1109 0.1772
Brugia malayi hypothetical protein 0.0142 0.0641 0.0436
Treponema pallidum 1-deoxy-D-xylulose-5-phosphate synthase 0.0184 0.1109 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.016 0.0835 0.123
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0122 0.0419 0.0405
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0147 0.0694 0.095
Echinococcus multilocularis mitogen activated protein kinase 14 0.055 0.5189 0.9859
Echinococcus granulosus cyclin dependent kinase 5 0.016 0.0835 0.1587
Brugia malayi Protein kinase domain containing protein 0.0147 0.0694 0.049
Plasmodium vivax glycogen synthase kinase 3, putative 0.0121 0.0399 0.0366
Echinococcus granulosus dual specificity protein kinase clk2 0.0147 0.0694 0.1318
Brugia malayi P38 map kinase family protein 2 0.055 0.5189 0.5084
Brugia malayi Protein kinase domain containing protein 0.016 0.0835 0.0634
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0147 0.0694 0.095
Echinococcus multilocularis cyclin dependent kinase 5 0.016 0.0835 0.1587
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0104 0.0214 0.0407
Trypanosoma brucei cdc2-related kinase 3 0.016 0.0835 0.123
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0379 0.3275 0.3135
Trichomonas vaginalis CMGC family protein kinase 0.0121 0.0399 0.0366
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0121 0.0399 0.0758
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.055 0.5189 0.5089
Trypanosoma cruzi cdc2-related kinase 3 0.016 0.0835 0.123
Giardia lamblia Kinase, CMGC CLK 0.0147 0.0694 0.095
Trichomonas vaginalis CMGC family protein kinase 0.014 0.061 0.0784
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0104 0.0214 0.0407
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.016 0.0835 0.0644
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0184 0.1109 0.5
Loa Loa (eye worm) hypothetical protein 0.0142 0.0641 0.0446
Loa Loa (eye worm) CDC7 protein kinase 0.014 0.061 0.0414
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0121 0.0399 0.0199
Loa Loa (eye worm) hypothetical protein 0.0181 0.1069 0.0883
Echinococcus granulosus hypothetical protein 0.0128 0.0479 0.0911
Onchocerca volvulus 0.0329 0.2718 0.3943
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0147 0.0688 0.0494
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0121 0.0399 0.0366
Echinococcus multilocularis mitogen activated protein kinase 11 0.055 0.5189 0.9859
Loa Loa (eye worm) hypothetical protein 0.014 0.0621 0.0425
Trichomonas vaginalis CMGC family protein kinase 0.0557 0.5264 1
Trichomonas vaginalis CMGC family protein kinase 0.0147 0.0694 0.095
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0358 0.3042 0.578
Loa Loa (eye worm) hypothetical protein 0.0128 0.0479 0.0281
Entamoeba histolytica protein kinase domain containing protein 0.0121 0.0399 0.0366
Echinococcus granulosus rho-associated protein kinase 1 0.0329 0.2718 0.5164
Plasmodium vivax protein kinase Crk2 0.016 0.0835 0.123
Plasmodium falciparum casein kinase 2, alpha subunit 0.0557 0.5264 1
Leishmania major casein kinase II, putative 0.0557 0.5264 1
Trypanosoma brucei cdc2-related kinase 1 0.016 0.0835 0.123
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0358 0.3042 0.289
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0181 0.1069 0.2032
Schistosoma mansoni serine/threonine protein kinase 0.0329 0.2718 0.4959
Echinococcus multilocularis cyclin dependent kinase 0.016 0.0835 0.1587
Entamoeba histolytica hypothetical protein 0.0122 0.0419 0.0405
Echinococcus multilocularis mitogen activated protein kinase 11 0.055 0.5189 0.9859
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0147 0.0694 0.095
Brugia malayi Protein kinase domain containing protein 0.014 0.061 0.0405
Trichomonas vaginalis CMGC family protein kinase 0.014 0.061 0.0784
Trichomonas vaginalis CMGC family protein kinase 0.016 0.0835 0.123
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0379 0.3275 0.6222
Trichomonas vaginalis CMGC family protein kinase 0.016 0.0835 0.123
Brugia malayi cell division control protein 2 homolog 0.016 0.0835 0.0634
Echinococcus multilocularis dual specificity 0.0122 0.0419 0.0795
Trypanosoma cruzi cdc2-related kinase 3 0.016 0.0835 0.123
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0121 0.0399 0.0366
Echinococcus granulosus cyclin dependent kinase 0.016 0.0835 0.1587
Loa Loa (eye worm) hypothetical protein 0.0142 0.0641 0.0446
Trichomonas vaginalis CMGC family protein kinase 0.0557 0.5264 1
Brugia malayi Protein kinase domain containing protein 0.0122 0.0419 0.0209
Plasmodium falciparum protein serine/threonine kinase-1 0.0147 0.0694 0.095
Echinococcus granulosus protein kinase 0.0147 0.0688 0.1307
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0104 0.0214 0.0407
Echinococcus multilocularis rho associated protein kinase 0.0329 0.2718 0.5164
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.016 0.0835 0.123
Trypanosoma cruzi cdc2-related kinase 1 0.016 0.0835 0.123
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.055 0.5189 0.9853
Entamoeba histolytica protein kinase, putative 0.0122 0.0419 0.0405
Entamoeba histolytica protein kinase domain containing protein 0.0121 0.0399 0.0366
Entamoeba histolytica protein kinase domain containing protein 0.0122 0.0419 0.0405
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0147 0.0694 0.05
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0379 0.3275 0.6222
Trichomonas vaginalis CMGC family protein kinase 0.014 0.061 0.0784
Schistosoma mansoni serine/threonine protein kinase 0.0147 0.0694 0.095
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0147 0.0694 0.095
Trichomonas vaginalis CMGC family protein kinase 0.016 0.0835 0.123
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0121 0.0399 0.0366
Schistosoma mansoni serine/threonine protein kinase 0.016 0.0835 0.123
Entamoeba histolytica protein kinase domain containing protein 0.0379 0.3275 0.6062
Loa Loa (eye worm) AGC/PKA protein kinase 0.0104 0.0214 0.001
Giardia lamblia Kinase, CMGC GSK 0.0121 0.0399 0.0366
Echinococcus multilocularis dual specificity protein kinase clk2 0.0147 0.0694 0.1318
Trichomonas vaginalis CMGC family protein kinase 0.0557 0.5264 1
Echinococcus granulosus mitogen activated protein kinase 11 0.055 0.5189 0.9859
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.016 0.0835 0.0644
Entamoeba histolytica protein kinase domain containing protein 0.0557 0.5264 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.016 0.0835 0.123
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0147 0.0694 0.095
Echinococcus multilocularis mitogen activated protein kinase 14 0.055 0.5189 0.9859
Leishmania major protein kinase, putative 0.0147 0.0694 0.095
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0297 0.2368 0.4499
Giardia lamblia Kinase, CMGC CDK 0.016 0.0835 0.123
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0121 0.0399 0.0366
Trypanosoma cruzi casein kinase II, putative 0.0557 0.5264 1
Schistosoma mansoni serine/threonine protein kinase 0.016 0.0835 0.123
Giardia lamblia Kinase, CMGC CDK 0.016 0.0835 0.123
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0104 0.0214 0.0407
Echinococcus multilocularis 0.0128 0.0479 0.0911
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0147 0.0694 0.095
Loa Loa (eye worm) AGC/PKA protein kinase 0.0104 0.0214 0.001
Echinococcus granulosus dual specificity 0.0122 0.0419 0.0795
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0104 0.0214 0.0407
Giardia lamblia Kinase, CMGC GSK 0.0121 0.0399 0.0366
Onchocerca volvulus 0.0309 0.2504 0.3579
Echinococcus multilocularis cyclin dependent kinase 1 0.016 0.0835 0.1587

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 936 ug hr ml-1 In vivo area under curve (AUC) was determined in murine septicemia at dose of 50 mg/kg ChEMBL. 14622998
CLtotal (ADMET) = 53 ml hr-1 kg-1 In vivo total clearance was determined in murine septicemia at dose of 50 mg/kg ChEMBL. 14622998
Cmax (ADMET) = 258 ug ml-1 In vivo Cmax of the compound was determined in mice at dose of 50 mg/kg ChEMBL. 14622998
MIC (functional) = 0.78 ug ml-1 Antibacterial activity against methicillin suscceptible Staphylococcus aureus ATCC 29213 (MSSA ) ChEMBL. 14622998
MIC (functional) = 0.78 ug ml-1 Antibacterial activity against methicillin resistant Staphylococcus aureus ATCC 43300 (MRSA) ChEMBL. 14622998
MIC (functional) = 1.56 ug ml-1 Antibacterial activity against Enterococcus faecium ATCC 6569 ChEMBL. 14622998
MIC (functional) = 3.1 ug ml-1 Antibacterial activity against Enterococcus faecalis ATCC 49452 ChEMBL. 14622998
PD50 (functional) = 0.15 mg kg-1 Antibacterial activity was determined by protection from death of mice infected by methicillin resistant Staphylococcus aureus (MRSA) upon sc administration of compound after 4 h of post infection ChEMBL. 14622998
T max (ADMET) = 1 hr In vivo Tmax was determined in murine septicemia at dose of 50 mg/kg ChEMBL. 14622998
T1/2 (ADMET) = 2.8 hr In vivo half life period was determined in murine septicemia at dose of 50 mg/kg ChEMBL. 14622998
Vd (ADMET) = 216 ml kg-1 In vivo volume distribution (Vd) was determined in murine septicemia at dose of 50 mg/kg ChEMBL. 14622998

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.