Detailed information for compound 1647677

Basic information

Technical information
  • TDR Targets ID: 1647677
  • Name: methyl 2-(4-cyano-1-oxo-5H-pyrido[2,1-b]benzi midazol-3-yl)acetate
  • MW: 281.266 | Formula: C15H11N3O3
  • H donors: 1 H acceptors: 3 LogP: 0.55 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)Cc1cc(=O)n2c(c1C#N)[nH]c1c2cccc1
  • InChi: 1S/C15H11N3O3/c1-21-14(20)7-9-6-13(19)18-12-5-3-2-4-11(12)17-15(18)10(9)8-16/h2-6,17H,7H2,1H3
  • InChiKey: QUKLZYRIMJLIOL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-cyano-1-oxo-5H-pyrido[2,1-b]benzimidazol-3-yl)acetic acid methyl ester
  • 2-(4-cyano-1-keto-5H-pyrido[2,1-b]benzimidazol-3-yl)acetic acid methyl ester
  • methyl 2-(4-cyano-1-oxo-5H-pyrido[2,1-b]benzimidazol-3-yl)ethanoate
  • ZINC01622354
  • A3921/0166848
  • NCI60_010256
  • AIDS-134062
  • AIDS134062
  • Methyl (4-cyano-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-3-yl)acetate
  • NSC631379

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 high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0121 0.1023 0.118
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0121 0.1023 0.1261
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0235 0.4056 0.398
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0388 0.8112 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0087 0.0126 0.0146
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0121 0.1023 0.118
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0169 0.2307 0.2552
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0121 0.1023 0.118
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0201 0.3153 0.3066
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0097 0.0385 0.0444
Trypanosoma brucei Valosin-containing protein 0.0388 0.8112 1
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0235 0.4056 0.3966
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0388 0.8112 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0121 0.1023 0.118
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0129 0.124 0.1303
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0121 0.1023 0.118
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0409 0.8671 1
Loa Loa (eye worm) hypothetical protein 0.0459 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0129 0.124 0.1303
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0235 0.4056 0.4599
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0097 0.0385 0.0444
Mycobacterium ulcerans ATPase 0.0245 0.4314 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0129 0.124 0.0283
Brugia malayi vesicle-fusing ATPase 0.024 0.4184 0.4109
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0129 0.124 0.1303
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0121 0.1023 0.105
Trichomonas vaginalis conserved hypothetical protein 0.0121 0.1023 0.118
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Mycobacterium tuberculosis Putative conserved ATPase 0.0245 0.4314 0.5
Loa Loa (eye worm) hypothetical protein 0.024 0.4184 0.336
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0121 0.1023 0.118
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0388 0.8112 0.927
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Entamoeba histolytica cdc48-like protein, putative 0.0388 0.8112 0.5
Loa Loa (eye worm) PDE1B protein 0.0235 0.4056 0.3215
Giardia lamblia AAA family ATPase 0.0245 0.4314 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0087 0.0126 0.0146
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0129 0.124 0.1303
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0121 0.1023 0.118
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0245 0.4314 0.4137
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0087 0.0126 0.0146
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0121 0.1023 0.118
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0201 0.3153 0.2785
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0121 0.1023 0.1261
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Loa Loa (eye worm) vesicle-fusing ATPase 0.024 0.4184 0.336
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0409 0.8671 0.5
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0121 0.1023 0.105
Toxoplasma gondii cell division protein CDC48AP 0.0245 0.4314 0.4137
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0121 0.1023 0.118
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0388 0.8112 0.5
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0388 0.8112 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0235 0.4056 0.4599
Trypanosoma cruzi Valosin-containing protein, putative 0.0388 0.8112 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0409 0.8671 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0121 0.1023 0.1261
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0409 0.8671 1
Loa Loa (eye worm) hypothetical protein 0.041 0.8717 0.8535
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0121 0.1023 0.118
Loa Loa (eye worm) hypothetical protein 0.0201 0.3153 0.2184
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0121 0.1023 0.118
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0409 0.8671 1
Loa Loa (eye worm) VCP protein 0.0169 0.2307 0.1219
Brugia malayi valosin containing protein 0.024 0.4184 0.4109
Toxoplasma gondii cell division protein CDC48CY 0.0409 0.8671 1
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0169 0.2307 0.2209
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0121 0.1023 0.118
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0169 0.2307 0.1679

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.459 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.215 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.2 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.083 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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