Detailed information for compound 1633458

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 684.674 | Formula: C29H31Cl2N3O6S3
  • H donors: 0 H acceptors: 5 LogP: 6.27 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cc(ccc1/C=N/c1ccc(cc1)c1csc(n1)Cc1ccccc1)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C.Cl
  • InChi: 1S/C29H30ClN3O6S3.ClH/c1-41(34,35)38-16-14-33(15-17-39-42(2,36)37)26-13-10-24(27(30)19-26)20-31-25-11-8-23(9-12-25)28-21-40-29(32-28)18-22-6-4-3-5-7-22;/h3-13,19-21H,14-18H2,1-2H3;1H/b31-20+;
  • InChiKey: LDZFBZLOKUWRQT-CVHNRXSESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0187 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.0187 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.0187 0.0283 0.0283
Echinococcus granulosus neuroglian 0.0235 0.0455 0.674
Echinococcus granulosus Immunoglobulin 0.0187 0.0283 0.4186
Schistosoma mansoni vesicular amine transporter 0.0187 0.0283 0.5622
Schistosoma mansoni nephrin 0.0235 0.0455 0.9052
Loa Loa (eye worm) hypothetical protein 0.0187 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.0296 0.0675 0.0675
Echinococcus multilocularis Immunoglobulin 0.0187 0.0283 0.4186
Brugia malayi Fibronectin type III domain containing protein 0.0187 0.0283 0.0283
Echinococcus multilocularis Immunoglobulin 0.0187 0.0283 0.4186
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0248 0.0503 0.7446
Onchocerca volvulus 0.2614 0.9043 0.9748
Loa Loa (eye worm) hypothetical protein 0.0296 0.0675 0.0675
Loa Loa (eye worm) TK/KIN16 protein kinase 0.2879 1 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.0283 0.0283
Echinococcus granulosus roundabout 2 0.0296 0.0675 1
Echinococcus multilocularis roundabout 2 0.0296 0.0675 1
Echinococcus granulosus twitchin 0.0235 0.0455 0.674
Echinococcus multilocularis neuroglian 0.0235 0.0455 0.674
Onchocerca volvulus Tyrosine kinase homolog 0.2678 0.9277 1
Schistosoma mansoni cell adhesion molecule 0.0248 0.0503 1
Brugia malayi hypothetical protein 0.0187 0.0283 0.0283
Toxoplasma gondii PAN domain-containing protein 0.0968 0.3102 0.5
Loa Loa (eye worm) hypothetical protein 0.0248 0.0503 0.0503
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0187 0.0283 0.5622
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0187 0.0283 0.5622
Echinococcus granulosus defective proboscis extension response 0.0187 0.0283 0.4186
Toxoplasma gondii PAN domain-containing protein 0.0968 0.3102 0.5
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0187 0.0283 0.4186
Brugia malayi Immunoglobulin I-set domain containing protein 0.0187 0.0283 0.0283
Schistosoma mansoni tyrosine kinase 0.0126 0.0061 0.122
Loa Loa (eye worm) hypothetical protein 0.0187 0.0283 0.0283

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.225 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.955 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.785 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.666 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.642 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.629 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.578 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.541 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.517 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.513 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.431 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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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