Detailed information for compound 1647087

Basic information

Technical information
  • TDR Targets ID: 1647087
  • Name: 2-acetamido-6-(methylcarbamoyl-propylamino)-N -(phenylmethyl)hexanamide
  • MW: 376.493 | Formula: C20H32N4O3
  • H donors: 3 H acceptors: 3 LogP: 1.71 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C(=O)NC)CCCCC(C(=O)NCc1ccccc1)NC(=O)C
  • InChi: 1S/C20H32N4O3/c1-4-13-24(20(27)21-3)14-9-8-12-18(23-16(2)25)19(26)22-15-17-10-6-5-7-11-17/h5-7,10-11,18H,4,8-9,12-15H2,1-3H3,(H,21,27)(H,22,26)(H,23,25)
  • InChiKey: PGEYDFDYTWAVDU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-acetamido-6-(methylcarbamoyl-propyl-amino)-N-(phenylmethyl)hexanamide
  • 2-acetamido-N-(benzyl)-6-(methylcarbamoyl-propyl-amino)hexanamide
  • 2-(Acetylamino)-N-benzyl-6-(((methylamino)carbonyl)(propyl)amino)hexanamide
  • NSC643539
  • AIDS160680
  • NCI60_014770
  • AIDS-160680

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 hypothetical protein 0.0106 0.0911 0.0885
Loa Loa (eye worm) hypothetical protein 0.0106 0.0911 0.2866
Brugia malayi ecdysteroid receptor 0.0022 0.0029 0.0092
Schistosoma mansoni hypothetical protein 0.0049 0.0316 0.0288
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0029 0.0092
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.0316 0.0288
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0029 0.0092
Brugia malayi acetyltransferase, GNAT family protein 0.0168 0.1556 0.5005
Trichomonas vaginalis glutaminase, putative 0.0317 0.3108 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0029 0.0092
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0029 0.0092
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0155 0.1424 0.4531
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0199 0.1882 0.1859
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.045 0.1368
Schistosoma mansoni hypothetical protein 0.0049 0.0316 0.0288
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.0319 0.0291
Schistosoma mansoni tar DNA-binding protein 0.0062 0.045 0.0423
Brugia malayi RNA binding protein 0.0062 0.045 0.1448
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0029 0.0092
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0316 0.1017
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0022 0.0029 0.5
Brugia malayi TAR-binding protein 0.0062 0.045 0.1448
Onchocerca volvulus Bile acid receptor homolog 0.0022 0.0029 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0029 0.0092
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0168 0.1556 0.1531
Loa Loa (eye worm) hypothetical protein 0.0049 0.0316 0.0933
Brugia malayi hypothetical protein 0.0029 0.0108 0.0347
Schistosoma mansoni hypothetical protein 0.0049 0.0316 0.0288
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0108 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0022 0.0029 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0108 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0316 0.0933
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.0319 0.0213
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0199 0.1882 0.1859
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0029 0.0092
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.0276 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0029 0.0092
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0029 0.0092
Brugia malayi Calcitonin receptor-like protein seb-1 0.0155 0.1424 0.4581
Schistosoma mansoni tar DNA-binding protein 0.0062 0.045 0.0423
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0029 0.0092
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0316 0.1017
Schistosoma mansoni glutaminase 0.0317 0.3108 0.3089
Echinococcus multilocularis GPCR, family 2 0.0049 0.0316 0.0288
Toxoplasma gondii MAPEG family protein 0.0978 1 1
Onchocerca volvulus 0.0022 0.0029 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.0978 1 1
Giardia lamblia Histone acetyltransferase GCN5 0.0045 0.0276 0.5
Brugia malayi glutaminase DH11.1 0.0317 0.3108 1
Brugia malayi steroid hormone receptor 0.0022 0.0029 0.0092
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.0319 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.045 0.0423
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1022 0.3226
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.0316 0.0288
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.045 0.1448
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.0319 0.0213
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0029 0.0092
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0978 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0029 0.0092
Loa Loa (eye worm) glutaminase 2 0.0317 0.3108 1
Mycobacterium ulcerans glutaminase 0.0317 0.3108 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0168 0.1556 0.1531
Schistosoma mansoni hypothetical protein 0.0049 0.0316 0.0288
Echinococcus multilocularis tar DNA binding protein 0.0062 0.045 0.0423
Brugia malayi MH2 domain containing protein 0.0117 0.1022 0.3289
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0029 0.0092
Loa Loa (eye worm) acetyltransferase 0.0168 0.1556 0.4958
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0029 0.0092
Leishmania major hypothetical protein, conserved 0.0029 0.0108 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0029 0.0092
Brugia malayi nuclear hormone receptor 0.0022 0.0029 0.0092
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.0911 0.2931
Echinococcus granulosus histone acetyltransferase KAT2B 0.0163 0.1507 0.1482
Loa Loa (eye worm) hypothetical protein 0.0029 0.0108 0.0258
Loa Loa (eye worm) hypothetical protein 0.0306 0.299 0.9615
Loa Loa (eye worm) RNA binding protein 0.0062 0.045 0.1368
Loa Loa (eye worm) TAR-binding protein 0.0062 0.045 0.1368
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0108 0.5
Loa Loa (eye worm) glutaminase 0.0317 0.3108 1
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1022 0.3226
Brugia malayi nuclear receptor NHR-88 0.0022 0.0029 0.0092
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0306 0.299 0.9618
Schistosoma mansoni tar DNA-binding protein 0.0062 0.045 0.0423
Schistosoma mansoni tar DNA-binding protein 0.0062 0.045 0.0423
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0978 1 1
Echinococcus granulosus GPCR family 2 0.0049 0.0316 0.0288
Echinococcus granulosus tar DNA binding protein 0.0062 0.045 0.0423
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.0276 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0029 0.0092

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 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 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 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 SF-539 Central Nervous System 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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