Detailed information for compound 1789685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.982 | Formula: C24H33ClN2O6
  • H donors: 2 H acceptors: 1 LogP: 4.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Cl)NCCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
  • InChi: 1S/C24H33ClN2O6/c1-14-4-9-19-15(2)20(29-13-12-26-22(28)27-17-7-5-16(25)6-8-17)30-21-24(19)18(14)10-11-23(3,31-21)32-33-24/h5-8,14-15,18-21H,4,9-13H2,1-3H3,(H2,26,27,28)/t14-,15-,18+,19+,20+,21-,23-,24-/m1/s1
  • InChiKey: GPLFOAZBBPNDEK-YOGGEQNGSA-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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0037 0.0037
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1467 0.5831 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2486 1 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2486 1 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0042 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2444 0.9828 0.9828
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0037 0.0037
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1061 0.4169 0.4169
Loa Loa (eye worm) hypothetical protein 0.2444 0.9828 0.9828
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1061 0.4169 0.4169
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0 0.5
Giardia lamblia Hypothetical protein 0.1467 0.5831 0.5
Mycobacterium leprae conserved hypothetical protein 0.0042 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0042 0 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0042 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2486 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0037 0.0037
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2486 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2486 1 1
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0042 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0042 0 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0042 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0042 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2486 1 1
Plasmodium falciparum phosphoglucomutase-2 0.0042 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1467 0.5831 1
Toxoplasma gondii phosphoglycerate mutase 0.0042 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0042 0 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.0042 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0037 0.0037
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1467 0.5831 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0042 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0037 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1061 0.4169 0.4169
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0037 0.0037
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0037 0.0037
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0042 0 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0042 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1425 0.566 0.566
Treponema pallidum phosphoglyceromutase 0.0042 0 0.5
Onchocerca volvulus 0.2486 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0042 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0042 0 0.5
Giardia lamblia Hypothetical protein 0.1467 0.5831 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0042 0 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0042 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.2486 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0042 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0037 0.0037
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2444 0.9828 0.9828
Mycobacterium tuberculosis Conserved protein 0.0042 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0042 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1061 0.4169 0.4169
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0042 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2444 0.9828 0.9828
Mycobacterium tuberculosis Conserved protein 0.0042 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2444 0.9828 0.9828
Plasmodium vivax phosphoglycerate mutase, putative 0.0042 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0037 0.0037

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) < 1 uM Cytotoxicity against Homo sapiens (human) HL60 cells after 48 hr by MTT assay ChEMBL. No reference
IC50 (functional) = 43.87 uM Cytotoxicity against Homo sapiens (human) HT1080 cells after 48 hr by MTT assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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