Detailed information for compound 1538299

Basic information

Technical information
  • TDR Targets ID: 1538299
  • Name: 2-cyano-4-(2-nitrophenyl)-2-[2-(2-nitrophenyl )ethyl]butanamide
  • MW: 382.37 | Formula: C19H18N4O5
  • H donors: 1 H acceptors: 6 LogP: 3.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(C(=O)N)(CCc1ccccc1[N+](=O)[O-])CCc1ccccc1[N+](=O)[O-]
  • InChi: 1S/C19H18N4O5/c20-13-19(18(21)24,11-9-14-5-1-3-7-16(14)22(25)26)12-10-15-6-2-4-8-17(15)23(27)28/h1-8H,9-12H2,(H2,21,24)
  • InChiKey: KGLQBCZBYLVUQX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-cyano-4-(2-nitrophenyl)-2-[2-(2-nitrophenyl)ethyl]butyramide
  • 5345-07-3
  • NSC2995
  • 2-CYANO-4-(4-NITROPHENYL)-2-[2-(4-NITROPHENYL)ETHYL]BUTANAMIDE

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 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 ulcerans Type I modular polyketide synthase 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
Toxoplasma gondii type I fatty acid synthase 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 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 PPSA 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
Loa Loa (eye worm) fatty acid 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 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 leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 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
Toxoplasma gondii type I fatty acid synthase, putative 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 tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 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 Probable polyketide synthase Pks8 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 tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase 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 leprae Probable polyketide synthase Pks1 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
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 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 tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 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 PPSB 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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 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
Toxoplasma gondii AMP-binding enzyme domain-containing protein 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 polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase 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
Loa Loa (eye worm) hypothetical protein 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 tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase 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
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 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 tuberculosis Probable polyketide synthase Pks15 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
Mycobacterium tuberculosis Polyketide synthase Pks13 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
Mycobacterium tuberculosis Probable polyketide synthase Pks1 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
Mycobacterium leprae Polyketide synthase Pks13 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
Cryptosporidium parvum type I fatty acid synthase 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
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 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 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
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
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
Echinococcus granulosus twitchin 0.0015 0.1183 0.5
Echinococcus granulosus neuroglian 0.0015 0.1183 0.5
Loa Loa (eye worm) fatty acid synthase 0.003 0.4265 0.4318
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.747 1
Echinococcus granulosus Immunoglobulin 0.0015 0.1183 0.5
Echinococcus multilocularis Immunoglobulin 0.0015 0.1183 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.4741 0.6337
Loa Loa (eye worm) hypothetical protein 0.0015 0.1183 0.0316
Mycobacterium ulcerans thioesterase 0.0025 0.3297 0.4413
Loa Loa (eye worm) hypothetical protein 0.0015 0.1183 0.0316
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4349 0.5822
Plasmodium vivax hypothetical protein, conserved 0.0012 0.0513 0.5
Onchocerca volvulus 0.0028 0.3934 0.4023
Loa Loa (eye worm) hypothetical protein 0.0015 0.1183 0.0316
Loa Loa (eye worm) hypothetical protein 0.0015 0.1183 0.0316
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.4741 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.3199 0.4267
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.3934 0.3889
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0015 0.1183 0.5
Echinococcus granulosus roundabout 2 0.0015 0.1183 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.2211 0.296
Loa Loa (eye worm) hypothetical protein 0.0015 0.1183 0.0316
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.2132 0.2574
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.4741 0.6337
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4741 0.6337
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.253 0.3708
Loa Loa (eye worm) hypothetical protein 0.0015 0.1183 0.0316
Schistosoma mansoni cell adhesion molecule 0.0015 0.1183 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.747 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.2211 0.2941
Mycobacterium ulcerans fatty acid synthase Fas 0.0009 0.002 0.0027
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.3116 0.4171
Loa Loa (eye worm) hypothetical protein 0.0015 0.1183 0.0316
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.059 0.0765
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4349 0.581
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0016 0.1469 0.0687
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.4741 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4349 0.5822
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.1183 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.1469 0.0324
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.2211 0.296
Loa Loa (eye worm) hypothetical protein 0.0017 0.1574 0.0823
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0015 0.1183 0.5
Echinococcus multilocularis Immunoglobulin 0.0015 0.1183 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.3934 0.5254
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4741 0.6347
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.4156 0.5551
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.747 1
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.9415 1
Schistosoma mansoni nephrin 0.0015 0.1183 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.864 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.3116 0.4155
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.3297 0.4398
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.4741 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.4741 0.6337
Echinococcus multilocularis roundabout 2 0.0015 0.1183 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.2571 0.3424
Mycobacterium ulcerans thioesterase TesA 0.0025 0.3297 0.4413
Echinococcus multilocularis neuroglian 0.0015 0.1183 0.5
Mycobacterium ulcerans polyketide synthase 0.003 0.4349 0.5822
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4349 0.5822
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0015 0.1183 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0012 0.0513 0.5
Schistosoma mansoni vesicular amine transporter 0.0015 0.1183 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0207 0.0251
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.3116 0.4171
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.4741 0.6347
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.4349 0.3591
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.4349 0.581
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3934 0.3121
Mycobacterium ulcerans polyketide synthase 0.0032 0.4741 0.6347
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.4349 0.581
Onchocerca volvulus 0.0052 0.9023 0.9572
Loa Loa (eye worm) hypothetical protein 0.0015 0.1183 0.0316
Loa Loa (eye worm) hypothetical protein 0.0015 0.1183 0.0316
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.4156 0.5551
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.3297 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.747 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1626 0.2155
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4349 0.5822
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.4349 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.4349 0.581
Echinococcus granulosus defective proboscis extension response 0.0015 0.1183 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 11.4 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
IC50 (functional) 12 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
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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