Detailed information for compound 1242126

Basic information

Technical information
  • TDR Targets ID: 1242126
  • Name: 4-[[(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phen ylpenta-2,4-dienoyl]amino]butanoic acid
  • MW: 412.866 | Formula: C22H21ClN2O4
  • H donors: 3 H acceptors: 4 LogP: 3.8 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCNC(=O)/C(=C\C=C\c1ccccc1)/NC(=O)c1ccccc1Cl
  • InChi: 1S/C22H21ClN2O4/c23-18-12-5-4-11-17(18)21(28)25-19(22(29)24-15-7-14-20(26)27)13-6-10-16-8-2-1-3-9-16/h1-6,8-13H,7,14-15H2,(H,24,29)(H,25,28)(H,26,27)/b10-6+,19-13+
  • InChiKey: NTJDIQUMGALQND-MSASTVAISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]butanoic acid
  • 4-[[2-[(2-chlorobenzoyl)amino]-5-phenyl-penta-2,4-dienoyl]amino]butanoic acid
  • 4-[[(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenyl-penta-2,4-dienoyl]amino]butanoic acid
  • 4-[[2-[[(2-chlorophenyl)-oxomethyl]amino]-1-oxo-5-phenylpenta-2,4-dienyl]amino]butanoic acid
  • 4-[[(2E,4E)-2-[[(2-chlorophenyl)-oxomethyl]amino]-1-oxo-5-phenylpenta-2,4-dienyl]amino]butanoic acid
  • 4-[[(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenyl-penta-2,4-dienoyl]amino]butyric acid
  • 4-[[2-[(2-chlorobenzoyl)amino]-5-phenyl-penta-2,4-dienoyl]amino]butyric acid
  • 4-[[(2E,4E)-2-[(2-chlorophenyl)carbonylamino]-5-phenyl-penta-2,4-dienoyl]amino]butanoic acid
  • 4-[[2-[(2-chlorophenyl)carbonylamino]-5-phenyl-penta-2,4-dienoyl]amino]butanoic acid
  • 4-[2-(2-Chloro-benzoylamino)-5-phenyl-penta-2,4-dienoylamino]-butyric acid
  • BAS 02082362
  • MLS000703556
  • SMR000273921

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0587 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0587 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0587 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0587 1 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0587 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0587 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0587 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0587 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0587 1 0.5
Leishmania major p450 reductase, putative 0.0587 1 1
Chlamydia trachomatis sulfite reductase 0.0362 0.2407 0.5
Trypanosoma cruzi p450 reductase, putative 0.0587 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0587 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0587 1 1
Giardia lamblia Hypothetical protein 0.052 0.7743 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0296 0.0151 0.0151
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0587 1 0.5
Brugia malayi FAD binding domain containing protein 0.0587 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.052 0.7743 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0291 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0587 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0362 0.2407 0.2407
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0587 1 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0587 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0587 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0291 0 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0587 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0587 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0587 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 86.81 um PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0052 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8584 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.