Detailed information for compound 448724

Basic information

Technical information
  • TDR Targets ID: 448724
  • Name: 2-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]met hyl]benzonitrile
  • MW: 316.38 | Formula: C18H12N4S
  • H donors: 0 H acceptors: 3 LogP: 3.48 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccccc1Cn1c(nc2c1cccc2)c1ncsc1
  • InChi: 1S/C18H12N4S/c19-9-13-5-1-2-6-14(13)10-22-17-8-4-3-7-15(17)21-18(22)16-11-23-12-20-16/h1-8,11-12H,10H2
  • InChiKey: ZJPPZLOGRKAZHT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(2-thiazol-4-ylbenzimidazol-1-yl)methyl]benzonitrile
  • 2-[[2-(4-thiazolyl)-1-benzimidazolyl]methyl]benzonitrile
  • 2-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]benzenecarbonitrile
  • Oprea1_279151
  • MLS000111140
  • SMR000107066
  • MLS-0036796.P002
  • STK057743
  • Oprea1_404178
  • ZINC00451342

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.3922 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0119 0.0303
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0008 0 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.3922 1
Brugia malayi MAP kinase sur-1 0.0062 0.3922 0.3922
Brugia malayi MH1 domain containing protein 0.001 0.0119 0.0119
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0008 0 0.5
Trypanosoma brucei protein kinase, putative 0.0062 0.3922 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0008 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0008 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.3922 1
Mycobacterium leprae Conserved hypothetical protein 0.0008 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0008 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3922 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3922 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0008 0 0.5
Loa Loa (eye worm) Smad1 0.001 0.0119 0.0119
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.3922 1
Schistosoma mansoni smad 0.001 0.0119 0.0303
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0008 0 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0119 0.0303
Brugia malayi MH1 domain containing protein 0.001 0.0119 0.0119
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0119 0.0119
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3922 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.3922 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.3922 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0119 0.0303
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0008 0 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0119 0.0303
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0008 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0008 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0008 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.3922 0.3922
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3922 0.5
Brugia malayi MH2 domain containing protein 0.001 0.0119 0.0119
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0008 0 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.3922 1
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.3922 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.3922 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0008 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0008 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0008 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0008 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0008 0 0.5
Brugia malayi MH2 domain containing protein 0.001 0.0119 0.0119
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0008 0 0.5
Echinococcus granulosus Smad4 0.001 0.0119 0.0303
Schistosoma mansoni Smad4 0.001 0.0119 0.0303
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0008 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0008 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0008 0 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0119 0.0303
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0008 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0008 0 0.5
Echinococcus multilocularis Smad4 0.001 0.0119 0.0303
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.3922 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0119 0.0303
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.3922 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0008 0 0.5
Echinococcus granulosus smad 0.001 0.0119 0.0303
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.3922 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0008 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.3922 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0008 0 0.5
Brugia malayi Smad1 0.001 0.0119 0.0119
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0119 0.0119
Mycobacterium leprae putative cytochrome p450 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0008 0 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0.0119 0.0303
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0008 0 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0008 0 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0.0119 0.0303
Echinococcus multilocularis smad 0.001 0.0119 0.0303
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0008 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0008 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.3922 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0008 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Induction of neurite outgrowth in Long-Evans rat E18/19 cortical neurons after 72 hrs ChEMBL. 18038971
Kd (binding) > 4000 uM Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry ChEMBL. 18038971
Kd (binding) > 4000 uM Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry ChEMBL. 18038971
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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