Detailed information for compound 1590874

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.613 | Formula: C28H20N4O4S2
  • H donors: 2 H acceptors: 4 LogP: 5.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc2c(c1/C=C/c1nnc(n(c1=O)N1C(=O)CSC1c1c(O)ccc3c1cccc3)S)cccc2
  • InChi: 1S/C28H20N4O4S2/c33-22-13-9-16-5-1-3-7-18(16)20(22)11-12-21-26(36)32(28(37)30-29-21)31-24(35)15-38-27(31)25-19-8-4-2-6-17(19)10-14-23(25)34/h1-14,27,33-34H,15H2,(H,30,37)/b12-11+
  • InChiKey: HSYNAUWLYUEBBP-VAWYXSNFSA-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 0.0071 0.209 0.209
Brugia malayi Fibronectin type III domain containing protein 0.0017 0.0113 0.0323
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.011 0.3514 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0113
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0107 0.3394 0.966
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0019 0.0172 0.0172
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0017 0.0113 0.016
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.1356 0.1918
Echinococcus granulosus cyclin dependent kinase 7 0.0087 0.2663 0.3766
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0014 0 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0034 0.0706 0.0706
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.011 0.3514 1
Echinococcus granulosus cyclin dependent kinase 9 0.006 0.1681 0.2377
Entamoeba histolytica protein kinase domain containing protein 0.0051 0.1356 0.386
Entamoeba histolytica hypothetical protein 0.0088 0.2689 0.7652
Echinococcus multilocularis Immunoglobulin 0.0017 0.0113 0.016
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0113
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0037 0.0825 0.2348
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0037 0.0825 0.2348
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.011 0.3514 1
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0051 0.1356 0.1356
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.2663 0.3766
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0037 0.0825 0.2348
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0034 0.0706 0.2008
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0113
Leishmania major phosphatidylinositol 3-kinase, putative 0.0014 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0172 0.0488
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0017 0.0113 0.016
Schistosoma mansoni vesicular amine transporter 0.0017 0.0113 0.016
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0207 0.7072 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0076 0.2249 0.6399
Schistosoma mansoni cell adhesion molecule 0.0017 0.0113 0.016
Echinococcus multilocularis cyclin dependent kinase 9 0.006 0.1681 0.2377
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0071 0.209 0.5949
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0014 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.2663 0.3766
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0037 0.0825 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0053 0.1423 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0113
Schistosoma mansoni kinase 0.0051 0.1356 0.1918
Echinococcus multilocularis cyclin dependent kinase 7 0.0087 0.2663 0.3766
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0113
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0071 0.209 0.2956
Echinococcus multilocularis roundabout 2 0.0017 0.0113 0.016
Echinococcus granulosus defective proboscis extension response 0.0017 0.0113 0.016
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0037 0.0825 0.2348
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0049 0.1265 0.3601
Echinococcus multilocularis Immunoglobulin 0.0017 0.0113 0.016
Echinococcus granulosus neuroglian 0.0017 0.0113 0.016
Schistosoma mansoni nephrin 0.0017 0.0113 0.016
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0207 0.7072 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0113 0.0323
Echinococcus multilocularis neuroglian 0.0017 0.0113 0.016
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0014 0 0.5
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0207 0.7072 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0071 0.209 0.2956
Echinococcus granulosus twitchin 0.0018 0.0145 0.0205
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.011 0.3514 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0185 0.6247 0.6247
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0113
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0037 0.0825 0.1167
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0017 0.0113 0.016
Brugia malayi cyclin-dependent kinase 7 homolog 0.0096 0.2988 0.8503
Loa Loa (eye worm) hypothetical protein 0.0039 0.0897 0.0897
Echinococcus granulosus cyclin dependent kinase 9 0.0051 0.1356 0.1918
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0037 0.0825 0.2348
Brugia malayi hypothetical protein 0.0017 0.0113 0.0323
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0037 0.0825 0.2348
Echinococcus granulosus Immunoglobulin 0.0017 0.0113 0.016
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0037 0.0825 0.2348
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0087 0.2663 0.2663
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0076 0.2249 0.6399
Brugia malayi cyclin-dependent kinase 9 0.0051 0.1356 0.386
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0113
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0097 0.3032 0.8629
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0017 0.0113 0.016
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.011 0.3514 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0014 0 0.5
Echinococcus granulosus roundabout 2 0.0017 0.0113 0.016
Loa Loa (eye worm) hypothetical protein 0.0017 0.0113 0.0113
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0088 0.2689 0.7652
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.011 0.3514 1
Echinococcus multilocularis cyclin dependent kinase 9 0.0051 0.1356 0.1918
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.011 0.3514 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.634 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) -6.332 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) -6.124 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) -6.036 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) -5.703 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) -5.696 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) -5.653 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
GI50 (functional) -5.393 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) -4.789 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

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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