Detailed information for compound 178637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 245.276 | Formula: C10H19N3O4
  • H donors: 3 H acceptors: 4 LogP: -0.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(C[C@H](C(=O)NC(=O)CN)CC(C)C)O
  • InChi: 1S/C10H19N3O4/c1-7(2)3-8(5-13(17)6-14)10(16)12-9(15)4-11/h6-8,17H,3-5,11H2,1-2H3,(H,12,15,16)/t8-/m1/s1
  • InChiKey: UPXVLGSXKVASHE-MRVPVSSYSA-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
Bacillus thermoproteolyticus Thermolysin Starlite/ChEMBL References

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
Schistosoma mansoni tyrosine kinase 0.0082 0.0423 0.042
Echinococcus granulosus defective proboscis extension response 0.0035 0.0016 0.0012
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.004 0.0055 0.0062
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0158 0.1096 0.1093
Loa Loa (eye worm) TK/EGFR protein kinase 0.0149 0.1017 0.1148
Loa Loa (eye worm) hypothetical protein 0.0045 0.0097 0.0109
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0289 0.2251 0.2248
Loa Loa (eye worm) hypothetical protein 0.0036 0.0021 0.0023
Echinococcus multilocularis 0.0045 0.0102 0.0098
Echinococcus multilocularis Zinc finger, PHD finger 0.0158 0.1096 0.1093
Schistosoma mansoni tyrosine kinase 0.0078 0.0387 0.0384
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0255 0.1945 0.2492
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0036 0.0021 0.0017
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0038 0.0042 0.0039
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0166 0.1164 0.2362
Loa Loa (eye worm) hypothetical protein 0.0428 0.347 0.3918
Echinococcus multilocularis insulin receptor 0.005 0.0143 0.014
Schistosoma mansoni cell adhesion molecule 0.0038 0.0042 0.0039
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0879 0.7442 0.9591
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0021 0.0023
Trypanosoma brucei cdc2-related kinase 3 0.0042 0.0077 0.0256
Echinococcus granulosus twitchin 0.0042 0.0076 0.0073
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0036 0.0021 0.0017
Onchocerca volvulus 0.0036 0.0021 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0021 0.0006
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0158 0.1096 0.139
Giardia lamblia Kinase, CMGC CDK 0.0042 0.0077 0.0117
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.0036 0.0021 0.0017
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0042 0.0077 0.0527
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0042 0.0077 0.0087
Brugia malayi cell division control protein 2 homolog 0.0042 0.0077 0.008
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0288 0.224 0.2868
Echinococcus granulosus cyclin dependent kinase 1 0.0042 0.0077 0.0074
Echinococcus granulosus protein tyrosine kinase 0.025 0.1907 0.1905
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0077 0.0073
Echinococcus granulosus insulin receptor 0.005 0.0143 0.014
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0158 0.1096 0.1093
Loa Loa (eye worm) hypothetical protein 0.0039 0.0046 0.0052
Schistosoma mansoni tyrosine kinase 0.025 0.1907 0.1905
Loa Loa (eye worm) hypothetical protein 0.0035 0.0016 0.0018
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0915 0.7759 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0021 0.0023
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0288 0.224 0.2868
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0021 0.0006
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0036 0.0021 0.0017
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0036 0.0021 0.0017
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0158 0.1096 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0036 0.0021 0.0017
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.005 0.0143 0.014
Brugia malayi hypothetical protein 0.0058 0.0218 0.0261
Echinococcus granulosus insulin growth factor 1 receptor beta 0.005 0.0143 0.014
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0036 0.0021 0.0017
Echinococcus multilocularis epidermal growth factor receptor 0.0149 0.1017 0.1014
Loa Loa (eye worm) phosphatidylinositol kinase 0.0036 0.0021 0.0023
Echinococcus multilocularis serine protein kinase ATM 0.0036 0.0021 0.0017
Brugia malayi Protein kinase domain containing protein 0.0042 0.0077 0.008
Schistosoma mansoni tyrosine kinase 0.005 0.0143 0.014
Schistosoma mansoni nephrin 0.0042 0.0071 0.0067
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0158 0.1096 0.4848
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0077 0.0074
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0036 0.0021 0.0017
Echinococcus multilocularis epidermal growth factor receptor 0.0082 0.0423 0.042
Loa Loa (eye worm) hypothetical protein 0.0035 0.0016 0.0018
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0288 0.224 0.2868
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0158 0.1096 0.139
Schistosoma mansoni tyrosine kinase 0.0078 0.0387 0.0384
Echinococcus granulosus epidermal growth factor receptor 0.0082 0.0423 0.042
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0158 0.1096 0.139
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0021 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0915 0.7759 1
Schistosoma mansoni vesicular amine transporter 0.0035 0.0016 0.0012
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0021 0.0006
Loa Loa (eye worm) hypothetical protein 0.0036 0.0021 0.0023
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0041 0.0063 0.0071
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0915 0.7759 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0042 0.0077 0.0074
Echinococcus granulosus Immunoglobulin 0.0035 0.0016 0.0012
Brugia malayi Immunoglobulin I-set domain containing protein 0.0042 0.0078 0.008
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0288 0.224 0.2868
Loa Loa (eye worm) phosphatidylinositol 3 0.0252 0.1923 0.2172
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0021 0.0023
Echinococcus granulosus epidermal growth factor receptor 0.0149 0.1017 0.1014
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0077 0.0073
Loa Loa (eye worm) hypothetical protein 0.0035 0.0016 0.0018
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1169 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0072 0.0081
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0021 0.0023
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0021 0.0006
Echinococcus granulosus roundabout 2 0.0045 0.0097 0.0094
Echinococcus multilocularis Immunoglobulin 0.0035 0.0016 0.0012
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0288 0.224 0.2868
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0036 0.0021 0.0017
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.0077 0.0074
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0716 0.6005 0.7734
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0288 0.224 0.2873
Loa Loa (eye worm) TK/INSR protein kinase 0.005 0.0143 0.0162
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0036 0.0021 0.0017
Loa Loa (eye worm) hypothetical protein 0.0038 0.0042 0.0047
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0252 0.1923 0.2459
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0042 0.0077 0.0527
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0158 0.1096 0.139
Entamoeba histolytica cell division protein kinase 2, putative 0.0042 0.0077 0.0073
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0042 0.0077 0.0527
Echinococcus granulosus nephrin 0.0037 0.0029 0.0025
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0021 0.0006
Echinococcus multilocularis cyclin dependent kinase 0.0042 0.0077 0.0074
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0158 0.1096 0.1238
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0158 0.1096 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.0158 0.1096 1
Trypanosoma cruzi cdc2-related kinase 3 0.0042 0.0077 0.0073
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0021 0.0023
Echinococcus multilocularis protein tyrosine kinase 0.025 0.1907 0.1905
Loa Loa (eye worm) hypothetical protein 0.0035 0.0016 0.0018
Loa Loa (eye worm) hypothetical protein 0.0035 0.0016 0.0018
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0036 0.0021 0.0017
Onchocerca volvulus 0.0036 0.0021 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0915 0.7759 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0488 0.4004 0.5151
Trypanosoma brucei cdc2-related kinase 1 0.0042 0.0077 0.0256
Plasmodium falciparum protein kinase 5 0.0042 0.0077 0.0527
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0035 0.0016 0.0012
Loa Loa (eye worm) hypothetical protein 0.0036 0.0021 0.0023
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0021 0.0006
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0288 0.224 0.2868
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0035 0.0016 0.0012
Echinococcus granulosus cyclin dependent kinase 5 0.0042 0.0077 0.0074
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0036 0.0021 0.0017
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.0077 0.0074
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0158 0.1096 1
Trypanosoma cruzi cdc2-related kinase 1 0.0042 0.0077 0.0073
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0158 0.1096 0.139
Schistosoma mansoni tyrosine kinase 0.0078 0.0387 0.0384
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0188 0.0184
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0716 0.6005 0.7734
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0036 0.0021 0.0017
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0487 0.3993 0.3991
Loa Loa (eye worm) phosphatidylinositol 3 0.1039 0.8857 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0915 0.7759 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.004 0.0055 0.0051
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0035 0.0016 0.0012
Schistosoma mansoni hypothetical protein 0.0036 0.0021 0.0017
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0915 0.7759 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0357 0.285 0.3656
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0158 0.1096 0.1396
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0915 0.7759 1
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0036 0.0021 0.0017
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0188 0.0184
Loa Loa (eye worm) hypothetical protein 0.0069 0.0315 0.0355
Brugia malayi Protein kinase c protein 2 0.0047 0.0115 0.0129
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0036 0.0021 0.0017
Onchocerca volvulus Tyrosine kinase homolog 0.0035 0.0013 0.5589
Entamoeba histolytica cell division protein kinase 2, putative 0.0042 0.0077 0.0073
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0158 0.1096 1
Schistosoma mansoni tyrosine kinase 0.0082 0.0423 0.042
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0158 0.1096 0.1093
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0158 0.1096 0.1093
Schistosoma mansoni fkbp-rapamycin associated protein 0.0036 0.0021 0.0017
Loa Loa (eye worm) hypothetical protein 0.0487 0.3993 0.4509
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.0077 0.0087
Schistosoma mansoni tyrosine kinase 0.005 0.0143 0.014
Trypanosoma cruzi cdc2-related kinase 1 0.0042 0.0077 0.0073
Brugia malayi Immunoglobulin I-set domain containing protein 0.004 0.0055 0.0051
Echinococcus granulosus RNA directed DNA polymerase 0.0039 0.0046 0.0043
Brugia malayi Protein kinase domain containing protein 0.005 0.0143 0.0165
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.0077 0.0087
Echinococcus granulosus Protein kinase C brain isozyme 0.0055 0.0188 0.0184
Brugia malayi Protein kinase domain containing protein 0.0253 0.1933 0.2477
Plasmodium vivax protein kinase Crk2 0.0042 0.0077 0.0527
Echinococcus multilocularis Immunoglobulin 0.0066 0.0285 0.0282
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0042 0.0078 0.0088
Schistosoma mansoni tyrosine kinase 0.0149 0.1017 0.1014
Echinococcus multilocularis serine threonine protein kinase 0.0049 0.0135 0.0132
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0036 0.0021 0.0006
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0036 0.0021 0.0017
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0158 0.1096 0.1093
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0082 0.0423 0.042
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0055 0.0188 0.0184
Echinococcus granulosus serine protein kinase ATM 0.0036 0.0021 0.0017
Echinococcus multilocularis 0.0036 0.0021 0.0017
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0288 0.224 1
Trypanosoma cruzi cdc2-related kinase 3 0.0042 0.0077 0.0073
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0487 0.3993 0.3991
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0158 0.1096 0.139
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0077 0.0074
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0039 0.0046 0.0043
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0036 0.0021 0.0017
Giardia lamblia Kinase, CMGC CDK 0.0042 0.0077 0.0117
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0586 0.4862 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1169 1 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0042 0.0077 0.0074
Loa Loa (eye worm) TK/FAK protein kinase 0.0253 0.1933 0.2183
Echinococcus granulosus protein kinase C gamma type 0.0049 0.0135 0.0132
Mycobacterium tuberculosis Possible exported protein 0.0612 0.5089 1
Echinococcus multilocularis roundabout 2 0.0045 0.0097 0.0094
Echinococcus granulosus neuroglian 0.0042 0.0071 0.0067
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0021 0.0023
Loa Loa (eye worm) hypothetical protein 0.0045 0.0099 0.0111
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0785 0.6615 0.8522
Echinococcus multilocularis RNA directed DNA polymerase 0.0039 0.0046 0.0043
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0158 0.1096 0.139
Echinococcus granulosus cyclin dependent kinase 0.0042 0.0077 0.0074
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0036 0.0021 0.0017
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0077 0.0073
Echinococcus multilocularis neuroglian 0.0042 0.0071 0.0067
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0036 0.0021 0.0017
Entamoeba histolytica hypothetical protein 0.0785 0.6615 0.8522
Brugia malayi Furin-like cysteine rich region family protein 0.0149 0.1017 0.1293
Loa Loa (eye worm) hypothetical protein 0.0035 0.0016 0.0018
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0158 0.1096 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10.87 uM Inhibitory activity against thermolysin ChEMBL. 12951085
Ki (binding) = 10.87 uM Inhibitory activity against thermolysin ChEMBL. 12951085
Ki (binding) = 14.7 uM Inhibitory activity against thermolysin using N-[3-(2-furyl)acryloyl]-Gly-l-leucineamide (FA-Gly-l-Leu-NH2) as substrate ChEMBL. 12951085
Ki (binding) = 14.7 uM Inhibitory activity against thermolysin using N-[3-(2-furyl)acryloyl]-Gly-l-leucineamide (FA-Gly-l-Leu-NH2) as substrate ChEMBL. 12951085
Km/Kcat (binding) = 165 uM s-1 Ratio of Km to that of Kcat against thermolysin ChEMBL. 12951085

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.

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