Detailed information for compound 1531652

Basic information

Technical information
  • TDR Targets ID: 1531652
  • Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[(2,5-dimethylp henyl)amino]prop-2-enenitrile
  • MW: 289.331 | Formula: C18H15N3O
  • H donors: 1 H acceptors: 2 LogP: 4.56 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\Nc1cc(C)ccc1C)/c1nc2c(o1)cccc2
  • InChi: 1S/C18H15N3O/c1-12-7-8-13(2)16(9-12)20-11-14(10-19)18-21-15-5-3-4-6-17(15)22-18/h3-9,11,20H,1-2H3/b14-11+
  • InChiKey: OEBBNJFIXKNDHH-SDNWHVSQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-2-(1,3-benzoxazol-2-yl)-3-[(2,5-dimethylphenyl)amino]acrylonitrile
  • MLS000551040
  • SMR000174977
  • 2-Benzooxazol-2-yl-3-(2,5-dimethyl-phenylamino)-acrylonitrile
  • BAS 00430560
  • ZINC00324803

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No 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
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0093 0.0973 0.4719
Trichomonas vaginalis GTP-binding protein rit, putative 0.0062 0.0541 0.0638
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0103 0.1117 0.5418
Brugia malayi Thioredoxin reductase 0.0041 0.0248 0.0447
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Echinococcus granulosus DNA topoisomerase 1 0.0203 0.2504 0.2419
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0285 0.0159
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0154 0.1817 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0151 0.0359
Brugia malayi Ras-related protein R-Ras2 0.0062 0.0541 0.1545
Schistosoma mansoni single-minded 0.0052 0.041 0.0285
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0285 0.0175
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0154 0.182 0.4334
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0456 0.0527
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0285 0.0159
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0051 0.0391 0.0363
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Echinococcus granulosus dna polymerase kappa 0.0045 0.0301 0.0191
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0093 0.0973 0.4719
Brugia malayi hypothetical protein 0.0043 0.0285 0.0587
Mycobacterium ulcerans hypothetical protein 0.0171 0.2061 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0317 0.0176
Trichomonas vaginalis rheb, putative 0.0062 0.0541 0.0638
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0093 0.0973 0.4719
Mycobacterium tuberculosis Probable oxidoreductase 0.0103 0.1117 0.5418
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.0317 0.0756
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0256 0.0128
Giardia lamblia Fructose-bisphosphate aldolase 0.0315 0.4052 1
Brugia malayi polk-prov protein 0.0034 0.0151 0.0083
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0301 0.0135
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0154 0.1817 0.8817
Brugia malayi glutathione reductase 0.0041 0.0248 0.0447
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0256 0.0145
Treponema pallidum fructose-bisphosphate aldolase 0.0315 0.4052 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0129 0.0017
Schistosoma mansoni hypothetical protein 0.0043 0.0285 0.0159
Echinococcus multilocularis transfer RNA-Lys 0.0039 0.0221 0.0093
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0154 0.1817 0.8675
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0248 0.0502
Schistosoma mansoni DNA topoisomerase type I 0.0203 0.2504 0.2406
Leishmania major DNA topoisomerase type IB small subunit 0.0051 0.0391 0.0932
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0301 0.0135
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0093 0.0973 0.4719
Plasmodium vivax glutathione reductase, putative 0.0041 0.0248 0.0502
Brugia malayi PAS domain containing protein 0.0052 0.041 0.1054
Mycobacterium tuberculosis Probable dehydrogenase 0.0093 0.0973 0.4719
Loa Loa (eye worm) hypothetical protein 0.0176 0.2123 0.748
Toxoplasma gondii thioredoxin reductase 0.0041 0.0248 0.0502
Trypanosoma brucei unspecified product 0.0037 0.0202 0.0481
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Loa Loa (eye worm) DNA topoisomerase I 0.0203 0.2504 0.8911
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0301 0.0437
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0301 0.0718
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.0317 0.0176
Trichomonas vaginalis rap1 and, putative 0.0062 0.0541 0.0638
Entamoeba histolytica Ras family GTPase 0.0062 0.0541 0.0678
Leishmania major mitochondrial DNA polymerase beta 0.0325 0.4198 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.4052 1
Schistosoma mansoni microtubule-associated protein tau 0.0744 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0248 0.0447
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0301 0.0135
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Leishmania major trypanothione reductase 0.0041 0.0248 0.0591
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Mycobacterium ulcerans DNA polymerase IV 0.0045 0.0301 0.0437
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0325 0.4198 1
Schistosoma mansoni DNA topoisomerase type I 0.0152 0.1795 0.1688
Loa Loa (eye worm) hypoxia-induced factor 1 0.0162 0.1934 0.6771
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Loa Loa (eye worm) hypothetical protein 0.0062 0.0541 0.1545
Brugia malayi hypothetical protein 0.0176 0.2123 0.748
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0301 0.0135
Echinococcus granulosus ras gtpase 0.0062 0.0541 0.0433
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0152 0.1795 0.4276
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.4198 1
Toxoplasma gondii DNA topoisomerase I, putative 0.0203 0.2504 1
Brugia malayi hypoxia-induced factor 1 0.0162 0.1934 0.6771
Echinococcus multilocularis dna polymerase kappa 0.0045 0.0301 0.0175
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0301 0.0718
Trichomonas vaginalis set domain proteins, putative 0.0255 0.3224 0.7792
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0103 0.1117 0.1705
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0051 0.0391 0.0932
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0315 0.4052 1
Brugia malayi DNA topoisomerase I 0.0203 0.2504 0.8911
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0315 0.4052 1
Plasmodium vivax topoisomerase I, putative 0.0203 0.2504 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0103 0.1117 0.5418
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Loa Loa (eye worm) glutathione reductase 0.0041 0.0248 0.0447
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0202 0.0481
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0325 0.4198 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0151 0.0359
Echinococcus multilocularis ras gtpase 0.0062 0.0541 0.0417
Echinococcus granulosus single minded 2 0.0039 0.0221 0.011
Mycobacterium tuberculosis Probable reductase 0.0093 0.0973 0.4719
Loa Loa (eye worm) Ras protein let-60 0.0062 0.0541 0.1545
Trichomonas vaginalis ras-dva small GTPase, putative 0.0062 0.0541 0.0638
Trichomonas vaginalis ral, putative 0.0062 0.0541 0.0638
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0152 0.1795 0.3916
Onchocerca volvulus 0.0255 0.3224 1
Leishmania major DNA topoisomerase IB, large subunit 0.0152 0.1795 0.4276
Entamoeba histolytica ras-1, putative 0.0062 0.0541 0.0678
Echinococcus multilocularis DNA topoisomerase 1 0.0203 0.2504 0.2406
Echinococcus multilocularis microtubule associated protein 2 0.0744 1 1
Trichomonas vaginalis dexras1, putative 0.0062 0.0541 0.0638
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.182 0.4334
Brugia malayi Pre-SET motif family protein 0.0224 0.2794 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0224 0.2794 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.182 0.3978
Entamoeba histolytica Ras family GTPase 0.0062 0.0541 0.0678
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.0248 0.1204
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0317 0.0176
Plasmodium falciparum topoisomerase I 0.0203 0.2504 1
Trypanosoma brucei trypanothione reductase 0.0041 0.0248 0.0591
Schistosoma mansoni DNA topoisomerase type I 0.0152 0.1795 0.1688
Schistosoma mansoni aryl hydrocarbon receptor 0.0052 0.041 0.0285
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Brugia malayi bHLH-PAS transcription factor 0.0039 0.0221 0.0345
Brugia malayi Ras protein let-60 0.0062 0.0541 0.1545
Toxoplasma gondii hypothetical protein 0.0052 0.0411 0.1187
Loa Loa (eye worm) hypothetical protein 0.0034 0.0151 0.0083
Onchocerca volvulus 0.0039 0.0221 0.0297
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0301 0.0718
Mycobacterium tuberculosis Conserved hypothetical protein 0.0171 0.2061 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6626 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (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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