Detailed information for compound 1560767

Basic information

Technical information
  • TDR Targets ID: 1560767
  • Name: 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thia zol-2-yl]amino]ethyl]-5-(trifluoromethyl)benz imidazol-1-yl]propan-1-ol
  • MW: 525.931 | Formula: C22H19ClF3N5O3S
  • H donors: 2 H acceptors: 5 LogP: 5.39 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCCn1c(CCNc2scc(n2)c2ccc(c(c2)[N+](=O)[O-])Cl)nc2c1ccc(c2)C(F)(F)F
  • InChi: 1S/C22H19ClF3N5O3S/c23-15-4-2-13(10-19(15)31(33)34)17-12-35-21(29-17)27-7-6-20-28-16-11-14(22(24,25)26)3-5-18(16)30(20)8-1-9-32/h2-5,10-12,32H,1,6-9H2,(H,27,29)
  • InChiKey: LJKQCFCAYJHNCF-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[2-[2-[[4-(4-chloro-3-nitro-phenyl)thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
  • 3-[2-[2-[[4-(4-chloro-3-nitrophenyl)-2-thiazolyl]amino]ethyl]-5-(trifluoromethyl)-1-benzimidazolyl]propan-1-ol
  • 3-[2-[2-[[4-(4-chloro-3-nitro-phenyl)-1,3-thiazol-2-yl]amino]ethyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
  • 3-(2-{2-[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-ylamino]-ethyl}-5-trifluoromethyl-benzoimidazol-1-yl)-propan-1-ol
  • MLS000911826
  • SMR000478104

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens fatty acid synthase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2731 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4062 0.581
Leishmania major DNA polymerase kappa, putative 0.0023 0.2731 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.2731 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.2731 0.3906
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2731 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.443 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.4062 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.2983 0.4267
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.443 0.6337
Loa Loa (eye worm) hypothetical protein 0.0019 0.1892 0.1126
Mycobacterium ulcerans polyketide synthase 0.0032 0.443 0.6337
Schistosoma mansoni hypothetical protein 0.0041 0.6247 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.3673 0.5254
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.3075 0.4398
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.2731 0.1926
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4062 0.581
Mycobacterium ulcerans thioesterase 0.0025 0.3075 0.4398
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.443 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.2905 0.4155
Loa Loa (eye worm) hypothetical protein 0.0041 0.6247 0.5893
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.2731 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.2731 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.2905 0.4155
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.6247 0.5371
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.2731 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.6992 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4062 0.581
Schistosoma mansoni DNA polymerase eta 0.0023 0.2731 0.1926
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.3881 0.5551
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.2731 0.3906
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1507 0.2155
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.9366 0.9218
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.2731 0.1035
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4062 0.581
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.2056 0.2941
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.443 0.6337
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.8816 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.2731 0.1035
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2731 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Echinococcus granulosus dna polymerase eta 0.0023 0.2731 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0176 0.0251
Loa Loa (eye worm) fatty acid synthase 0.003 0.3983 0.3415
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.2731 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4062 0.581
Leishmania major DNA polymerase eta, putative 0.0023 0.2731 0.5
Trypanosoma brucei unspecified product 0.0023 0.2731 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.2731 0.1926
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.6992 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2731 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.4062 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.2356 0.3708
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.2731 0.2044
Loa Loa (eye worm) hypothetical protein 0.0017 0.1458 0.0651
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2731 0.3906
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.3075 0.4398
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.6992 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.2394 0.3424
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.4062 0.581
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2731 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.4062 0.581
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.6992 1
Echinococcus multilocularis dna polymerase eta 0.0023 0.2731 1
Onchocerca volvulus 0.0052 0.8448 0.9285
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.1982 0.2574
Loa Loa (eye worm) hypothetical protein 0.0023 0.2731 0.2044
Mycobacterium ulcerans polyketide synthase 0.003 0.4062 0.581
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2731 0.3906
Echinococcus multilocularis dna polymerase kappa 0.0023 0.2731 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.4062 0.2677
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.443 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.443 0.6337
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.2731 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.2056 0.2941
Echinococcus granulosus dna polymerase kappa 0.0023 0.2731 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.443 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.2905 0.4155
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.2731 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.443 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.3881 0.5551
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.2056 0.2941
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2731 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.2731 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2731 1
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3673 0.2197
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.443 0.6337
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2731 1
Mycobacterium ulcerans thioesterase TesA 0.0025 0.3075 0.4398
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.3673 0.3076
Loa Loa (eye worm) hypothetical protein 0.0051 0.8089 0.7909
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0535 0.0765
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.2731 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1892 0.1126

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 3.93 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 5.17 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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