Detailed information for compound 1355687

Basic information

Technical information
  • TDR Targets ID: 1355687
  • Name: 2-chloro-N-[(2S)-1-oxo-1-(thiophen-2-ylmethyl amino)propan-2-yl]benzamide
  • MW: 322.81 | Formula: C15H15ClN2O2S
  • H donors: 2 H acceptors: 2 LogP: 2.78 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](C(=O)NCc1cccs1)NC(=O)c1ccccc1Cl
  • InChi: 1S/C15H15ClN2O2S/c1-10(14(19)17-9-11-5-4-8-21-11)18-15(20)12-6-2-3-7-13(12)16/h2-8,10H,9H2,1H3,(H,17,19)(H,18,20)/t10-/m0/s1
  • InChiKey: FPJVLEGPEPNPIR-JTQLQIEISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-chloro-N-[(1S)-1-methyl-2-oxo-2-(2-thienylmethylamino)ethyl]benzamide
  • 2-chloro-N-[(1S)-2-keto-1-methyl-2-(2-thienylmethylamino)ethyl]benzamide
  • T5341067
  • MLS001007076
  • SMR000384500

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Toxoplasma gondii flavodoxin domain-containing protein 0.0055 0.1189 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0754 0.0754
Brugia malayi flavodoxin family protein 0.0042 0.071 0.0475
Brugia malayi FAD binding domain containing protein 0.0068 0.17 0.1491
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.011 0.3312 0.3312
Brugia malayi Bromodomain containing protein 0.0091 0.2555 0.2368
Brugia malayi flavodoxin family protein 0.011 0.3312 0.3143
Echinococcus multilocularis geminin 0.0205 0.691 0.691
Echinococcus granulosus methionine synthase reductase 0.0068 0.17 0.17
Giardia lamblia Hypothetical protein 0.0098 0.2833 0.5
Trichomonas vaginalis sulfite reductase, putative 0.011 0.3312 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.011 0.3312 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.011 0.3312 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.2015 0.2916
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0754 0.0754
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0049 0.0976 0.0931
Entamoeba histolytica type A flavoprotein, putative 0.0042 0.071 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0137 0.0198
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.011 0.3312 0.3312
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.011 0.3312 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0068 0.17 0.1659
Loa Loa (eye worm) hypothetical protein 0.011 0.3312 0.3279
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.011 0.3312 0.3312
Loa Loa (eye worm) FAD binding domain-containing protein 0.011 0.3312 0.3279
Loa Loa (eye worm) hypothetical protein 0.0046 0.0866 0.0822
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Onchocerca volvulus 0.0058 0.1321 0.5
Echinococcus granulosus geminin 0.0205 0.691 0.691
Schistosoma mansoni NADPH flavin oxidoreductase 0.0056 0.1221 0.1767
Schistosoma mansoni diflavin oxidoreductase 0.0055 0.1189 0.172
Trypanosoma cruzi cytochrome P450 reductase, putative 0.011 0.3312 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1064 0.102
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.011 0.3312 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.011 0.3312 1
Schistosoma mansoni hypothetical protein 0.0205 0.691 1
Plasmodium falciparum nitric oxide synthase, putative 0.011 0.3312 1
Schistosoma mansoni cytochrome P450 reductase 0.011 0.3312 0.4793
Brugia malayi FAD binding domain containing protein 0.011 0.3312 0.3143
Giardia lamblia Nitric oxide synthase, inducible 0.0098 0.2833 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1321 0.1102
Entamoeba histolytica type A flavoprotein, putative 0.0042 0.071 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.011 0.3312 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0042 0.071 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0098 0.2833 0.8159
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.185 0.185
Leishmania major p450 reductase, putative 0.011 0.3312 1
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.011 0.3312 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0055 0.1189 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.2358 0.2321
Brugia malayi Bromodomain containing protein 0.0046 0.0863 0.0633
Schistosoma mansoni hypothetical protein 0.0058 0.1321 0.1912
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.185 0.185
Plasmodium vivax flavodoxin domain containing protein 0.0098 0.2833 0.8159
Echinococcus granulosus NADPH cytochrome P450 reductase 0.011 0.3312 0.3312
Schistosoma mansoni hypothetical protein 0.0205 0.691 1
Echinococcus multilocularis methionine synthase reductase 0.0068 0.17 0.17
Leishmania major cytochrome P450 reductase, putative 0.0098 0.2833 0.8159
Chlamydia trachomatis sulfite reductase 0.0068 0.17 0.5
Treponema pallidum flavodoxin 0.0042 0.071 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0137 0.0137
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0068 0.17 0.246
Loa Loa (eye worm) flavodoxin family protein 0.0042 0.071 0.0664
Trypanosoma cruzi p450 reductase, putative 0.011 0.3312 1
Entamoeba histolytica type A flavoprotein, putative 0.0042 0.071 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0042 0.071 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0049 0.0071
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.011 0.3312 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.011 0.3312 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.1321 0.1912

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1158 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3696 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 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
Potency (functional) 177.8279 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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.

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