Detailed information for compound 1173425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.784 | Formula: C32H55NO3
  • H donors: 4 H acceptors: 3 LogP: 6.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCN[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)CO)CO)C)C
  • InChi: 1S/C32H55NO3/c1-21(19-35)22-9-14-32(20-36)16-15-30(5)23(27(22)32)7-8-25-29(4)12-11-26(33-17-18-34)28(2,3)24(29)10-13-31(25,30)6/h22-27,33-36H,1,7-20H2,2-6H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/m0/s1
  • InChiKey: HIGZHNZNMNPJGR-VFUWXHBOSA-N  

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) cytochrome P450 family protein 0.0014 0.1784 0.2024
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0004 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0036 0.5797 0.5797
Brugia malayi Cytochrome P450 family protein 0.0014 0.1784 0.2024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.8812 0.8812
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.8812 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0036 0.5797 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.1784 0.2024
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0036 0.5797 0.5797
Brugia malayi Cytochrome P450 family protein 0.0014 0.1784 0.2024
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 1 1
Brugia malayi Isocitrate dehydrogenase 0.0036 0.5797 0.6578
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.8812 0.8812
Loa Loa (eye worm) CYP4Cod1 0.0014 0.1784 0.2024
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0036 0.5797 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.8812 0.8812
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0036 0.5797 0.5797
Leishmania major cytochrome p450-like protein 0.0014 0.1784 0.1784
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0036 0.5797 0.5797
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0036 0.5797 0.5797
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0036 0.5797 0.5797
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0036 0.5797 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0004 0 0.5
Entamoeba histolytica tartrate dehydrogenase, putative 0.0004 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0036 0.5797 0.5797
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.8812 0.8812
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.8812 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0036 0.5797 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0036 0.5797 0.5797
Loa Loa (eye worm) hypothetical protein 0.001 0.104 0.118
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0036 0.5797 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0036 0.5797 0.6578
Schistosoma mansoni aldehyde dehydrogenase 0.0059 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0036 0.5797 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0.1784 0.1784
Brugia malayi isocitrate dehydrogenase 0.0036 0.5797 0.6578
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.8812 0.8812
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.8812 0.8812
Toxoplasma gondii aldehyde dehydrogenase 0.0059 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.8812 0.8812
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 1 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0004 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0036 0.5797 0.5797

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 16 uM Cytotoxicity against human A375 cells after 72 hrs by MTS assay ChEMBL. 20719505
IC50 (functional) = 29 uM Cytotoxicity against human DaOY cells after 72 hrs by MTS assay ChEMBL. 20719505
IC50 (functional) = 34 uM Cytotoxicity against human SK-MEL-2 cells after 72 hrs by MTS assay ChEMBL. 20719505
IC50 (functional) = 39 uM Cytotoxicity against human OVCAR-3 cells after 72 hrs by MTS assay ChEMBL. 20719505
IC50 (functional) = 41 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTS assay ChEMBL. 20719505
IC50 (functional) = 65 uM Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay ChEMBL. 20719505

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20719505

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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