Detailed information for compound 1601346

Basic information

Technical information
  • TDR Targets ID: 1601346
  • Name: 3-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo- 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-y l]-1,1-dimethylurea
  • MW: 329.354 | Formula: C16H19N5O3
  • H donors: 1 H acceptors: 4 LogP: -0.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C)C)N[C@H]1CCn2c1nc1c2C(=O)C(=C(C1=O)N1CC1)C
  • InChi: 1S/C16H19N5O3/c1-8-11(20-6-7-20)14(23)10-12(13(8)22)21-5-4-9(15(21)18-10)17-16(24)19(2)3/h9H,4-7H2,1-3H3,(H,17,24)/t9-/m0/s1
  • InChiKey: XDDLTULGXLENOD-VIFPVBQESA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(3S)-6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-1,1-dimethyl-urea
  • 3-[(3S)-6-(1-aziridinyl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-1,1-dimethylurea
  • 3-[(3S)-6-ethylenimino-5,8-diketo-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]-1,1-dimethyl-urea

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
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0664 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0664 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0399 0.0399
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0032 0.0311 0.0302
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0085 0.1117 0.1117
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0013 0.0009 0.0009
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0013 0.0009 0.0009
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0361 0.0351
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0459 0.6853 0.6853
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0399 0.0399
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0013 0.0009 0.0009
Echinococcus multilocularis mitogen activated protein kinase 0.0664 1 1
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0013 0.0009 0.0009
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0013 0.0009 0.0009
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0032 0.0311 0.0311
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0013 0.0009 0.0009
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0361 0.0351
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0664 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0161 0.2291 0.2291
Leishmania major phosphatidylinositol 3-kinase, putative 0.0013 0.0009 0.0009
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0066 0.0831 0.0822
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0032 0.0311 0.2348
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0399 0.0399
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0096 0.1292 0.1284
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0096 0.1292 0.1284
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0459 0.6853 0.6853
Trichomonas vaginalis CMGC family protein kinase 0.0664 1 1
Echinococcus granulosus c-Jun N-terminal kinases 0.0459 0.6853 0.6853
Echinococcus granulosus mitogen activated protein kinase 0.0664 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0664 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0032 0.0311 0.2348
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0452 0.0452
Echinococcus multilocularis mitogen activated protein kinase 3 0.0664 1 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0046 0.0529 0.0373
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0066 0.0831 0.0822
Trichomonas vaginalis CMGC family protein kinase 0.0664 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0452 0.0452
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0013 0.0009 0.0009
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0062 0.0773 0.0773
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0032 0.0311 0.0311
Brugia malayi Stress-activated protein kinase jnk-1 0.0459 0.6853 0.6853
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0664 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0459 0.6853 0.6853
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0013 0.0009 0.0009
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0096 0.1292 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0077 0.0991 0.7652
Echinococcus multilocularis Zinc finger, PHD finger 0.0013 0.0009 0.0009
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0664 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0029 0.0267 0.0258
Loa Loa (eye worm) hypothetical protein 0.0033 0.0322 0.0322
Trypanosoma brucei protein kinase, putative 0.0664 1 1
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0013 0.0009 0.0009
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0096 0.1292 0.1284
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0013 0.0009 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0664 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0337 0.0337
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0096 0.1292 0.1284
Trichomonas vaginalis CMGC family protein kinase 0.0664 1 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0013 0.0009 0.0009
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0032 0.0311 0.0302
Loa Loa (eye worm) hypothetical protein 0.0062 0.0773 0.0773
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0181 0.2592 0.2592
Schistosoma mansoni serine/threonine protein kinase 0.0664 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0032 0.0311 0.0302
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0032 0.0311 0.0302
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0181 0.2592 0.2592
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0013 0.0009 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0664 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0664 1 1
Entamoeba histolytica hypothetical protein 0.0077 0.0991 0.7652
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0032 0.0311 0.0302
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0664 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0096 0.1292 0.1284
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0096 0.1292 0.1292
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0062 0.0773 0.0773
Echinococcus granulosus mitogen activated protein kinase 3 0.0664 1 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0062 0.0773 0.0773
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0043 0.0471 0.3601
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0399 0.0399
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0181 0.2592 0.2592
Loa Loa (eye worm) phosphatidylinositol 3 0.0029 0.0267 0.0267
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0093 0.1249 0.966
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0664 1 1

Activities

Activity type Activity value Assay description Source Reference
k cat (binding) = 3.955 s-1 Evaluated for the kinetic parameter (Kcat) using recombinant DT-Diaphorase, value calculated from Lineweaver-burke plot ChEMBL. 11881990
k cat/Km (binding) = 940000 M-1 s-1 Ratio Kcat/Km provides the apparent second-order rate constant of the enzymatic transformation of DT-Diaphorase ChEMBL. 11881990
Km (binding) = 0.0000042 M Evaluated for the kinetic parameter (Km) using recombinant DT-Diaphorase, value calculated from Lineweaver-Burke plot ChEMBL. 11881990

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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