Detailed information for compound 1516480

Basic information

Technical information
  • TDR Targets ID: 1516480
  • Name: (3-amino-3-oxopropyl) (1S)-2-iminocyclopentan e-1-carbodithioate
  • MW: 230.35 | Formula: C9H14N2OS2
  • H donors: 1 H acceptors: 1 LogP: 0.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CCSC(=S)[C@H]1CCCC1=N
  • InChi: 1S/C9H14N2OS2/c10-7-3-1-2-6(7)9(13)14-5-4-8(11)12/h6,10H,1-5H2,(H2,11,12)/t6-/m0/s1
  • InChiKey: WMCNHHLCIWNSMC-LURJTMIESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3-amino-3-oxo-propyl) (1S)-2-iminocyclopentane-1-carbodithioate
  • (1S)-2-imino-1-cyclopentanecarbodithioic acid (3-amino-3-oxopropyl) ester
  • (1S)-2-iminocyclopentane-1-carbodithioic acid (3-amino-3-keto-propyl) ester
  • NCGC00014674
  • NSC-303288

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 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 Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0531 0.0632 0.0632
Echinococcus multilocularis MAM 0.0531 0.0632 0.0944
Loa Loa (eye worm) TK protein kinase 0.3105 0.669 0.6692
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0272 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.303 0.6513 0.6516
Brugia malayi Protein kinase domain containing protein 0.3105 0.669 0.669
Loa Loa (eye worm) TK/ALK protein kinase 0.451 0.9996 1
Schistosoma mansoni hypothetical protein 0.0531 0.0632 1
Loa Loa (eye worm) hypothetical protein 0.3904 0.8569 0.8572
Onchocerca volvulus 0.0597 0.0786 1
Echinococcus multilocularis tyrosine protein kinase 0.3105 0.669 1
Echinococcus granulosus tyrosine protein kinase 0.3105 0.669 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0272 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0531 0.0632 0.0632
Loa Loa (eye worm) hypothetical protein 0.0531 0.0632 0.0632
Echinococcus granulosus MAM 0.0531 0.0632 0.0944
Schistosoma mansoni hypothetical protein 0.0531 0.0632 1
Brugia malayi hypothetical protein 0.0531 0.0632 0.0632

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active 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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