Detailed information for compound 1645651

Basic information

Technical information
  • TDR Targets ID: 1645651
  • Name: cyclohexanamine; [2-[[1,4-dioxo-1,4-bis(pheny lmethoxy)butan-2-yl]amino]-2-oxoethyl]phospho nic acid
  • MW: 534.538 | Formula: C26H35N2O8P
  • H donors: 4 H acceptors: 6 LogP: -0.67 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CC(C(=O)OCc1ccccc1)NC(=O)CP(=O)(O)O)OCc1ccccc1.NC1CCCCC1
  • InChi: 1S/C20H22NO8P.C6H13N/c22-18(14-30(25,26)27)21-17(20(24)29-13-16-9-5-2-6-10-16)11-19(23)28-12-15-7-3-1-4-8-15;7-6-4-2-1-3-5-6/h1-10,17H,11-14H2,(H,21,22)(H2,25,26,27);6H,1-5,7H2
  • InChiKey: QLQOUZZUMLLLFR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • cyclohexanamine; [2-oxo-2-[[3-oxo-3-(phenylmethoxy)-1-(phenylmethoxycarbonyl)propyl]amino]ethyl]phosphonic acid
  • cyclohexanamine; [2-oxo-2-[[3-oxo-1-[oxo-(phenylmethoxy)methyl]-3-(phenylmethoxy)propyl]amino]ethyl]phosphonic acid
  • [2-[[3-(benzyloxy)-1-(benzyloxycarbonyl)-3-keto-propyl]amino]-2-keto-ethyl]phosphonic acid; cyclohexylamine
  • cyclohexanamine; [2-[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]-2-oxo-ethyl]phosphonic acid
  • AIDS156330
  • NSC602077
  • 2-((3-(Benzyloxy)-1-((benzyloxy)carbonyl)-3-oxopropyl)amino)-2-oxoethylphosphonic acid compound with cyclohexanamine (1:1)
  • NCI60_004550
  • AIDS-156330

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) hypothetical protein 0.005 0.0414 0.0414
Echinococcus granulosus ecdysone induced protein 78C 0.0095 0.3868 0.3868
Brugia malayi nuclear hormone receptor 0.0095 0.3868 0.3868
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0095 0.3868 0.3868
Onchocerca volvulus Bile acid receptor homolog 0.0095 0.3868 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0095 0.3868 0.3868
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.005 0.0414 0.0414
Loa Loa (eye worm) hypothetical protein 0.0095 0.3868 0.3868
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0095 0.3868 0.3868
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.005 0.0414 0.0414
Loa Loa (eye worm) hypothetical protein 0.0095 0.3868 0.3868
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.0414 0.0414
Echinococcus multilocularis ecdysone induced protein 78C 0.0095 0.3868 0.3868
Loa Loa (eye worm) hypothetical protein 0.005 0.0414 0.0414
Echinococcus multilocularis muscleblind protein 0.0175 1 1
Brugia malayi hypothetical protein 0.005 0.0414 0.0414
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0095 0.3868 0.3868
Echinococcus multilocularis muscleblind protein 1 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.3868 0.3868
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.005 0.0414 0.1071
Loa Loa (eye worm) hypothetical protein 0.005 0.0414 0.0414
Schistosoma mansoni coup transcription factor 0.0095 0.3868 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0095 0.3868 0.3868
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0095 0.3868 0.3868
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0095 0.3868 0.3868
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0095 0.3868 0.3868
Loa Loa (eye worm) hypothetical protein 0.0095 0.3868 0.3868
Loa Loa (eye worm) hypothetical protein 0.0095 0.3868 0.3868
Brugia malayi hypothetical protein 0.005 0.0414 0.0414
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0666 0.1722
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0095 0.3868 0.3868
Brugia malayi photoreceptor-specific nuclear receptor 0.0095 0.3868 0.3868
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0095 0.3868 0.3868
Echinococcus granulosus muscleblind protein 0.0175 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.0414 0.0414
Echinococcus multilocularis thyroid hormone receptor alpha 0.0095 0.3868 0.3868
Echinococcus granulosus FTZ F1 alpha 0.0095 0.3868 0.3868
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0095 0.3868 0.3868
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0095 0.3868 0.3868
Echinococcus multilocularis FTZ F1 alpha 0.0095 0.3868 0.3868
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0095 0.3868 0.3868
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0095 0.3868 0.3868
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0666 0.0666
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0095 0.3868 0.3868
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0666 0.0666
Schistosoma mansoni retinoic acid receptor RXR 0.0095 0.3868 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0095 0.3868 0.3868
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0095 0.3868 1
Schistosoma mansoni RAR-like nuclear receptor 0.0095 0.3868 1
Brugia malayi ecdysteroid receptor 0.0095 0.3868 0.3868
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0095 0.3868 0.3868
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0095 0.3868 0.3868
Brugia malayi Nuclear hormone receptor-like 1 0.0095 0.3868 0.3868
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0095 0.3868 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0095 0.3868 0.3868
Schistosoma mansoni thyroid hormone receptor 0.0095 0.3868 1
Brugia malayi nuclear receptor NHR-88 0.0095 0.3868 0.3868
Schistosoma mansoni retinoid-x-receptor (RXR) 0.005 0.0414 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0095 0.3868 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0095 0.3868 0.3868
Loa Loa (eye worm) hypothetical protein 0.005 0.0414 0.0414
Loa Loa (eye worm) steroid hormone receptor 0.0095 0.3868 0.3868
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0095 0.3868 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0095 0.3868 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0095 0.3868 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0666 0.1722
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0095 0.3868 0.3868
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0666 0.1722
Loa Loa (eye worm) hypothetical protein 0.0095 0.3868 0.3868
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0095 0.3868 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.3868 0.3868
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0095 0.3868 0.3868
Schistosoma mansoni nuclear hormone receptor 0.0095 0.3868 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0095 0.3868 0.3868
Loa Loa (eye worm) hypothetical protein 0.0175 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0095 0.3868 1
Schistosoma mansoni thyroid hormone receptor 0.0095 0.3868 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.005 0.0414 0.0414
Onchocerca volvulus 0.0095 0.3868 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0095 0.3868 0.3868
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0095 0.3868 0.3868
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0095 0.3868 0.3868
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0666 0.0666
Brugia malayi steroid hormone receptor 0.0095 0.3868 0.3868
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0095 0.3868 0.3868
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0095 0.3868 0.3868
Brugia malayi nuclear receptor RXR 0.005 0.0414 0.0414
Brugia malayi Steroid receptor seven-up type 2 0.0095 0.3868 0.3868
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0095 0.3868 0.3868
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0095 0.3868 0.3868
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0095 0.3868 0.3868
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0666 0.0666
Loa Loa (eye worm) hypothetical protein 0.005 0.0414 0.0414
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0095 0.3868 0.3868
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0666 0.0666
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0095 0.3868 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0095 0.3868 0.3868
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0666 0.0666
Loa Loa (eye worm) hypothetical protein 0.0095 0.3868 0.3868
Loa Loa (eye worm) hypothetical protein 0.0175 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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