Detailed information for compound 322353

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.699 | Formula: C29H35N7O2S
  • H donors: 0 H acceptors: 3 LogP: 3.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(cc1OCCCN1CCCCC1)ncc(c2N1CCN(CC1)/C(=N\c1ccncc1)/S)C#N
  • InChi: 1S/C29H35N7O2S/c1-37-26-18-24-25(19-27(26)38-17-5-12-34-10-3-2-4-11-34)32-21-22(20-30)28(24)35-13-15-36(16-14-35)29(39)33-23-6-8-31-9-7-23/h6-9,18-19,21H,2-5,10-17H2,1H3,(H,31,33,39)
  • InChiKey: UFHXBIRJFNKOQK-UHFFFAOYSA-N  

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 platelet-derived growth factor receptor, beta polypeptide 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
Echinococcus granulosus lactate dehydrogenase a 0.0281 1 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0109 0.3633 0.5
Schistosoma mansoni malate dehydrogenase 0.0109 0.3633 0.3633
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0136 0.0136
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.3633 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0109 0.3633 0.3633
Leishmania major malate dehydrogenase, putative 0.0281 1 1
Plasmodium falciparum malate dehydrogenase 0.0281 1 1
Schistosoma mansoni malate dehydrogenase 0.0109 0.3633 0.3633
Schistosoma mansoni malate dehydrogenase 0.0109 0.3633 0.3633
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0109 0.3633 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0281 1 1
Plasmodium falciparum L-lactate dehydrogenase 0.0281 1 1
Echinococcus multilocularis malate dehydrogenase 0.0109 0.3633 0.3633
Giardia lamblia Malate dehydrogenase 0.0109 0.3633 0.5
Echinococcus granulosus L lactate dehydrogenase 0.0172 0.5951 0.5951
Echinococcus granulosus twitchin 0.0014 0.0106 0.0106
Echinococcus granulosus lactate dehydrogenase protein 0.0281 1 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0109 0.3633 0.5
Echinococcus granulosus neuroglian 0.0014 0.0106 0.0106
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Schistosoma mansoni L-lactate dehydrogenase 0.0109 0.3633 0.3633
Echinococcus multilocularis lactate dehydrogenase a 0.0281 1 1
Echinococcus multilocularis neuroglian 0.0014 0.0106 0.0106
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0109 0.3633 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Entamoeba histolytica malate dehydrogenase, putative 0.0281 1 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0281 1 1
Echinococcus granulosus malate dehydrogenase 0.0109 0.3633 0.3633
Echinococcus multilocularis roundabout 2 0.0018 0.0242 0.0242
Echinococcus granulosus roundabout 2 0.0018 0.0242 0.0242
Echinococcus multilocularis lactate dehydrogenase a 0.0281 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0109 0.3633 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0016 0.0173 0.0173
Trypanosoma brucei glycosomal malate dehydrogenase 0.0109 0.3633 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0242 0.0242
Plasmodium vivax malate dehydrogenase, putative 0.0281 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0242 0.0242
Toxoplasma gondii malate dehydrogenase MDH 0.0281 1 0.5
Schistosoma mansoni malate dehydrogenase 0.0281 1 1
Schistosoma mansoni nephrin 0.0014 0.0106 0.0106
Echinococcus multilocularis L lactate dehydrogenase 0.0172 0.5951 0.5951
Loa Loa (eye worm) malate dehydrogenase 0.0109 0.3633 0.3633
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Echinococcus multilocularis malate dehydrogenase 0.0109 0.3633 0.3633
Trypanosoma brucei malate dehydrogenase-related 0.0109 0.3633 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0281 1 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0109 0.3633 0.5
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0109 0.3633 0.3633
Toxoplasma gondii lactate dehydrogenase LDH1 0.0281 1 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0281 1 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0109 0.3633 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.3633 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Loa Loa (eye worm) malate dehydrogenase 0.0109 0.3633 0.3633
Echinococcus granulosus malate dehydrogenase 0.0109 0.3633 0.3633
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0109 0.3633 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0109 0.3633 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.3633 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.0173 0.0173
Echinococcus multilocularis lactate dehydrogenase protein 0.0281 1 1
Chlamydia trachomatis malate dehydrogenase 0.0109 0.3633 0.5
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0109 0.3633 0.3633
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0109 0.3633 0.5
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0109 0.3633 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0109 0.3633 0.3633
Trichomonas vaginalis malate dehydrogenase, putative 0.0109 0.3633 1
Plasmodium vivax lactate dehydrogenase 0.0281 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0109 0.3633 0.3633
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0281 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0281 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0109 0.3633 0.3633
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0109 0.3633 1
Schistosoma mansoni cell adhesion molecule 0.0015 0.0136 0.0136
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0109 0.3633 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0136 0.0136
Schistosoma mansoni L-lactate dehydrogenase 0.0281 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0281 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.13 uM In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma ChEMBL. 15341941
IC50 (binding) = 0.13 uM In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma ChEMBL. 15341941
IC50 (binding) = 0.24 uM In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma ChEMBL. 15341941
IC50 (binding) = 0.24 uM In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma ChEMBL. 15341941

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

1 literature reference was collected for this gene.

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