Detailed information for compound 1316171

Basic information

Technical information
  • TDR Targets ID: 1316171
  • Name: SMR000256116
  • MW: 331.433 | Formula: C17H21N3O2S
  • H donors: 2 H acceptors: 3 LogP: 3.6 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)C(=O)N[C@H](C(=O)Nc1scc(n1)C)C(C)C
  • InChi: 1S/C17H21N3O2S/c1-10(2)14(16(22)20-17-18-12(4)9-23-17)19-15(21)13-7-5-6-11(3)8-13/h5-10,14H,1-4H3,(H,19,21)(H,18,20,22)/t14-/m0/s1
  • InChiKey: RVGHYDLFLQKHGR-AWEZNQCLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC02620430
  • T5260099
  • MLS000389842

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
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin 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
Loa Loa (eye worm) intermediate filament tail domain-containing protein 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
Schistosoma japonicum Lamin-C, 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
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin 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 cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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 Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed 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 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
Schistosoma japonicum expressed protein 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 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
Loa Loa (eye worm) hypothetical protein 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
Onchocerca volvulus 0.0033 0.3415 0.5
Brugia malayi cytochrome P450 0.002 0.0476 0.0476
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.002 0.0476 0.5
Trypanosoma brucei cytochrome P450, putative 0.0029 0.2663 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.002 0.0476 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.002 0.0476 0.5
Echinococcus multilocularis musashi 0.0033 0.3415 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.002 0.0476 0.5
Echinococcus multilocularis lamin 0.0033 0.3415 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.2663 0.2663
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.002 0.0476 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.2663 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.002 0.0476 0.5
Loa Loa (eye worm) cytochrome P450 0.002 0.0476 0.0476
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0.2663 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.002 0.0476 0.5
Echinococcus granulosus lamin 0.0033 0.3415 1
Echinococcus multilocularis lamin dm0 0.0033 0.3415 1
Leishmania major cytochrome p450-like protein 0.0029 0.2663 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.002 0.0476 0.5
Brugia malayi Cytochrome P450 family protein 0.0029 0.2663 0.2663
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.002 0.0476 0.5
Schistosoma mansoni lamin 0.0033 0.3415 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.002 0.0476 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.002 0.0476 0.5
Loa Loa (eye worm) CYP4Cod1 0.0029 0.2663 0.2663
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.002 0.0476 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.002 0.0476 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.2663 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3415 0.3415
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.002 0.0476 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.2663 0.2663
Echinococcus granulosus intermediate filament protein 0.0033 0.3415 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.002 0.0476 0.5
Brugia malayi intermediate filament protein 0.0033 0.3415 0.3415
Loa Loa (eye worm) cytochrome P450 family protein 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.328 0.328
Echinococcus granulosus lamin dm0 0.0033 0.3415 1
Schistosoma mansoni lamin 0.0033 0.3415 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.2663 0.2663
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3415 0.3415
Toxoplasma gondii cytochrome p450 superfamily protein 0.002 0.0476 0.5
Onchocerca volvulus 0.0033 0.3415 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.002 0.0476 0.5
Mycobacterium leprae Conserved hypothetical protein 0.002 0.0476 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.002 0.0476 0.5
Brugia malayi Cytochrome P450 family protein 0.002 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.0033 0.3415 0.3415
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.002 0.0476 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.3415 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3415 0.3415
Mycobacterium leprae putative cytochrome p450 0.002 0.0476 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.002 0.0476 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.002 0.0476 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0415 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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

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.