Detailed information for compound 287042

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.33 | Formula: C8H18N4O6Pt++
  • H donors: 2 H acceptors: 4 LogP: 3.45 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)O[Pt](O[N+](=O)[O-])([NH2+]C1CCC1)[NH2+]C1CCC1
  • InChi: 1S/2C4H9N.2NO3.Pt/c2*5-4-2-1-3-4;2*2-1(3)4;/h2*4H,1-3,5H2;;;/q;;2*-1;+4
  • InChiKey: XKAPIRBEACVIFH-UHFFFAOYSA-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
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0052 0.0465 0.0465
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.005 0.044 0.044
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0063 0.0638 0.0638
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0046 0.0367 0.0367
Mycobacterium leprae Probable polyketide synthase Pks1 0.0052 0.0465 0.7287
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0675 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0675 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1009 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0712 0.8425
Mycobacterium ulcerans fatty acid synthase Fas 0.0033 0.0165 0.0165
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0675 1 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0052 0.0465 0.0465
Onchocerca volvulus Fatty acid synthase homolog 0.0071 0.0761 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0039 0.0267 0.0267
Mycobacterium ulcerans Type I modular polyketide synthase 0.005 0.044 0.044
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.005 0.044 0.044
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.005 0.0428 0.0428
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0076 0.0837 0.0837
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1009 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0046 0.0364 0.0364
Mycobacterium leprae Polyketide synthase Pks13 0.0063 0.0638 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0076 0.0837 0.0837
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0063 0.0638 0.0638
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0042 0.0304 0.4773
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0042 0.0304 0.0304
Onchocerca volvulus 0.007 0.0736 0.9655
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0675 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0045 0.0362 0.0362
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.005 0.044 0.044
Loa Loa (eye worm) fatty acid synthase 0.0026 0.0061 0.0263
Mycobacterium tuberculosis Polyketide synthase Pks2 0.005 0.0428 0.0428
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0033 0.0177 0.0177
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0052 0.0465 0.7287
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1009 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.005 0.044 0.6898
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0076 0.0837 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.005 0.044 0.044
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0045 0.0362 0.0362
Mycobacterium ulcerans polyketide synthase 0.005 0.044 0.044
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1009 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0076 0.0837 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0074 0.0798 0.9507
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0675 1 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0076 0.0837 0.5
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0076 0.0837 1
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0046 0.0364 0.5704
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0041 0.0299 0.0963
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0033 0.0165 0.0165
Mycobacterium ulcerans polyketide synthase 0.0052 0.0465 0.0465
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1009 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0052 0.0465 0.0465
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0033 0.0165 0.2595
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0076 0.0837 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0076 0.0837 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0046 0.0364 0.0364
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0076 0.0837 0.5
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0046 0.0364 0.5704
Mycobacterium ulcerans polyketide synthase Pks9 0.0042 0.0304 0.0304
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.004 0.004
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0076 0.0837 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0264 0.2805
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.005 0.044 0.044
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0076 0.0837 0.5
Mycobacterium ulcerans polyketide synthase MbtC 0.0031 0.014 0.014
Toxoplasma gondii type I fatty acid synthase, putative 0.0052 0.0465 0.3741
Mycobacterium ulcerans Type I modular polyketide synthase 0.005 0.044 0.044
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0675 1 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.005 0.044 0.5012
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0045 0.0362 0.5672
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0675 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0052 0.0465 0.0465
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0052 0.0465 0.0465
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.005 0.044 0.6898
Toxoplasma gondii type I fatty acid synthase, putative 0.0043 0.0325 0.1387
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0052 0.0465 0.7287
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0035 0.0202 0.0202
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0076 0.0837 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0063 0.0638 0.0638

Activities

Activity type Activity value Assay description Source Reference
logP (ADMET) = -1.71 Partition coefficient (logP) ChEMBL. 1995911
Optimal dose (functional) = 43 uM kg-1 Optimal dose of the compound evaluated for antitumor activity against P388 murine leukemia cells in female DBA/2 mice. ChEMBL. 1995911
T/C (functional) = 177 % Median survival time of treated mice with respect to untreated controls. ChEMBL. 1995911

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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