Detailed information for compound 1419995

Basic information

Technical information
  • TDR Targets ID: 1419995
  • Name: SR-01000642035-1
  • MW: 355.428 | Formula: C21H25NO4
  • H donors: 2 H acceptors: 3 LogP: 4.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)NC(=O)c1c(C)cc(cc1CC(C(=O)O)(C)C)C
  • InChi: 1S/C21H25NO4/c1-13-9-14(2)18(15(10-13)12-21(3,4)20(24)25)19(23)22-16-7-6-8-17(11-16)26-5/h6-11H,12H2,1-5H3,(H,22,23)(H,24,25)
  • InChiKey: SKZGBGCFEUVVNZ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • Maybridge1_002795
  • Oprea1_556947
  • 3-{2-[(3-methoxyanilino)carbonyl]-3,5-dimethylphenyl}-2,2-dimethylpropanoic acid
  • MLS000849884
  • DivK1c_001547
  • CDS1_000507
  • SMR000455902

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C 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) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723

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
Brugia malayi SCP-2 sterol transfer family protein 0.0032 0.0094 0.0094
Brugia malayi sterol carrier protein 0.0032 0.0094 0.0094
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0449 0.2733 0.5
Onchocerca volvulus 0.1598 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0042 0.0153 0.0225
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0449 0.2733 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0094 0.0094
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0449 0.2733 0.5
Mycobacterium ulcerans dehydratase 0.0082 0.0411 0.1202
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0449 0.2733 1
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadC 0.0032 0.0095 0.0003
Onchocerca volvulus 0.0036 0.0114 0.0019
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0042 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0082 0.0411 0.0411
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0042 0.0153 0.0222
Mycobacterium ulcerans hypothetical protein 0.0032 0.0095 0.0003
Echinococcus multilocularis L aminoadipate semialdehyde 0.1598 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0042 0.0153 0.0225
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0082 0.0411 0.12
Brugia malayi intermediate filament protein 0.0033 0.0096 0.0096
Mycobacterium leprae conserved hypothetical protein 0.0449 0.2733 1
Loa Loa (eye worm) SCP-2 sterol transfer family protein 0.0032 0.0094 0.0094
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase 0.0042 0.0153 0.0153
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0449 0.2733 1
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0074 0.0358 0.06
Mycobacterium ulcerans hypothetical protein 0.0082 0.0411 0.1202
Leishmania major phosphopantetheinyl transferase-like protein 0.0449 0.2733 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.1598 1 1
Entamoeba histolytica hypothetical protein 0.0449 0.2733 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0449 0.2733 1
Loa Loa (eye worm) hypothetical protein 0.1598 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0096 0.0096
Loa Loa (eye worm) oxidoreductase 0.0036 0.0114 0.0114
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0082 0.0411 0.12
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.1598 1 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0449 0.2733 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0036 0.0114 0.0114
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0449 0.2733 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0096 0.0096
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0096 0.0096
Mycobacterium ulcerans hypothetical protein 0.0032 0.0095 0.0003
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0449 0.2733 1
Mycobacterium ulcerans hypothetical protein 0.0032 0.0095 0.0003
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0449 0.2733 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0096 0.0096
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadA 0.0032 0.0095 0.0003
Loa Loa (eye worm) hypothetical protein 0.0032 0.0092 0.0092
Brugia malayi maoC like domain containing protein 0.0082 0.0411 0.0411
Mycobacterium ulcerans hypothetical protein 0.0032 0.0095 0.0003
Trypanosoma brucei hypothetical protein, conserved 0.0449 0.2733 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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