Detailed information for compound 1778312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.351 | Formula: C21H18Cl2N2O2S
  • H donors: 1 H acceptors: 1 LogP: 5.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1c(sc(c1C(=O)N1CCOCC1)N)c1ccc(cc1)Cl
  • InChi: 1S/C21H18Cl2N2O2S/c22-15-5-1-13(2-6-15)17-18(21(26)25-9-11-27-12-10-25)20(24)28-19(17)14-3-7-16(23)8-4-14/h1-8H,9-12,24H2
  • InChiKey: CKOCFMHNOWHOSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens MDM2 proto-oncogene, E3 ubiquitin protein ligase Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0255 0.1325 0.2062
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0118 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0513 0.3813 0.5932
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0784 0.6428 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0118 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0513 0.3813 0.5932
Trichomonas vaginalis AGC family protein kinase 0.0513 0.3813 0.5932
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0255 0.1325 0.2062
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0255 0.1325 0.2062
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0784 0.6428 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0228 0.1067 0.166
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0784 0.6428 1
Entamoeba histolytica protein kinase, putative 0.0513 0.3813 0.5932
Loa Loa (eye worm) phosphatidylinositol 3 0.1017 0.8675 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0647 0.5103 0.7938
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0513 0.3813 0.4395
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0118 0 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0466 0.3357 0.3357
Leishmania major phosphatidylinositol 3-kinase, putative 0.0118 0 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0255 0.1325 0.1325
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0255 0.1325 0.2062
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0436 0.3071 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0466 0.3357 0.5223
Schistosoma mansoni serine/threonine protein kinase 0.0513 0.3813 0.3813
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0573 0.4396 0.6839
Brugia malayi Protein kinase domain containing protein 0.0513 0.3813 0.5932
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0513 0.3813 0.3813
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0255 0.1325 0.2062
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0255 0.1325 0.2062
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0118 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0318 0.1935 0.2231
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0573 0.4396 0.6839
Entamoeba histolytica hypothetical protein 0.0647 0.5103 0.7938
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0784 0.6428 1
Brugia malayi phosphoinositide-dependent protein kinase I 0.0513 0.3813 0.5932
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.037 0.2437 0.3791
Loa Loa (eye worm) hypothetical protein 0.0466 0.3357 0.387
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0118 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0784 0.6428 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0255 0.1325 0.2062
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0784 0.6428 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0466 0.3357 0.3357
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0757 0.617 0.9599
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0513 0.3813 0.3813
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1154 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0255 0.1325 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0328 0.2032 0.3161
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0784 0.6428 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0513 0.3813 0.4395
Loa Loa (eye worm) phosphatidylinositol 3 0.0228 0.1067 0.123
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1154 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11.69 uM Cytotoxicity against human p53-null PC3 cells assessed as growth inhibition after 72 hrs by SRB assay ChEMBL. 23601819
Ki (binding) = 0.43 uM Inhibition of p53-MDM2 (unknown origin) interaction expressed in Escherichia coli BL-21 (DE3) after 1 hr by fluorescence polarization assay ChEMBL. 23601819

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23601819

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

1 literature reference was collected for this gene.

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