Detailed information for compound 170869

Basic information

Technical information
  • TDR Targets ID: 170869
  • Name: N-[2-[bis[2-[(2,3-dihydroxybenzoyl)amino]ethy l]amino]ethyl]-2,3-dihydroxybenzamide
  • MW: 554.548 | Formula: C27H30N4O9
  • H donors: 9 H acceptors: 9 LogP: 2.71 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(c1cccc(c1O)O)NCCN(CCNC(=O)c1cccc(c1O)O)CCNC(=O)c1cccc(c1O)O
  • InChi: 1S/C27H30N4O9/c32-19-7-1-4-16(22(19)35)25(38)28-10-13-31(14-11-29-26(39)17-5-2-8-20(33)23(17)36)15-12-30-27(40)18-6-3-9-21(34)24(18)37/h1-9,32-37H,10-15H2,(H,28,38)(H,29,39)(H,30,40)
  • InChiKey: ZSTXLRNCUHUSRX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[bis[2-[(2,3-dihydroxybenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-benzamide
  • N-[2-[bis[2-[[(2,3-dihydroxyphenyl)-oxomethyl]amino]ethyl]amino]ethyl]-2,3-dihydroxybenzamide
  • N-[2-[bis[2-[(2,3-dihydroxyphenyl)carbonylamino]ethyl]amino]ethyl]-2,3-dihydroxy-benzamide
  • NSC691696
  • NCI60_032914
  • AIDS-151402
  • AIDS151402
  • N-(2-(Bis(2-((2,3-dihydroxybenzoyl)amino)ethyl)amino)ethyl)-2,3-dihydroxybenzamide

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
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0092 0.0196 0.0196
Giardia lamblia Cathepsin B precursor 0.0252 0.2688 0.5
Loa Loa (eye worm) ctsf protein 0.0135 0.086 0.0678
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0097 0.0274 0.0274
Echinococcus multilocularis cysteine protease 0.0135 0.086 0.086
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0252 0.2688 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Loa Loa (eye worm) hypothetical protein 0.0097 0.0274 0.008
Schistosoma mansoni cathepsin F (C01 family) 0.0135 0.086 0.086
Toxoplasma gondii cathepsin B 0.0252 0.2688 1
Onchocerca volvulus 0.0135 0.086 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0135 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.0274 0.1018
Echinococcus multilocularis cathepsin b 0.0722 1 1
Onchocerca volvulus 0.0135 0.086 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0135 0.086 1
Trypanosoma cruzi cysteine peptidase, putative 0.0135 0.086 0.086
Onchocerca volvulus 0.0135 0.086 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0135 0.086 0.086
Brugia malayi Cathepsin L-like precursor 0.0135 0.086 0.086
Loa Loa (eye worm) cathepsin B 0.0252 0.2688 0.2542
Onchocerca volvulus 0.0135 0.086 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Brugia malayi Common central domain of tyrosinase family protein 0.0092 0.0196 0.0196
Brugia malayi Cathepsin L-like precursor 0.0135 0.086 0.086
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0135 0.086 0.086
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0135 0.086 0.3201
Onchocerca volvulus Cathepsin L homolog 0.0135 0.086 1
Schistosoma mansoni cathepsin F (C01 family) 0.0135 0.086 0.086
Brugia malayi Cathepsin L-like cysteine proteinase 0.0097 0.0274 0.0274
Loa Loa (eye worm) hypothetical protein 0.0135 0.086 0.0678
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0135 0.086 0.3201
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0092 0.0196 0.0196
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0135 0.086 0.3201
Brugia malayi ShTK domain containing protein 0.0092 0.0196 0.0196
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0135 0.086 1
Onchocerca volvulus Cathepsin L homolog 0.0135 0.086 1
Onchocerca volvulus 0.0135 0.086 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0135 0.086 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Schistosoma mansoni tyrosinase precursor 0.0092 0.0196 0.0196
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0092 0.0196 0.0196
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Entamoeba histolytica cysteine proteinase, putative 0.0135 0.086 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0252 0.2688 0.2688
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Echinococcus granulosus cathepsin L cysteine proteinase 0.0135 0.086 0.086
Trypanosoma cruzi cysteine peptidase, putative 0.0135 0.086 0.086
Entamoeba histolytica cysteine proteinase, putative 0.0135 0.086 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0135 0.086 0.0678
Trypanosoma cruzi cysteine peptidase, putative 0.0135 0.086 0.086
Echinococcus multilocularis cathepsin L cysteine protease 0.0135 0.086 0.086
Brugia malayi Papain family cysteine protease containing protein 0.0135 0.086 0.086
Brugia malayi Cathepsin L-like precursor 0.0135 0.086 0.086
Entamoeba histolytica cysteine proteinase, putative 0.0097 0.0274 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Brugia malayi Cathepsin L-like precursor 0.0097 0.0274 0.0274
Plasmodium vivax vivapain-2 0.0135 0.086 1
Brugia malayi Cathepsin L-like precursor 0.0135 0.086 0.086
Brugia malayi Cathepsin L-like precursor 0.0097 0.0274 0.0274
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Giardia lamblia Cathepsin B precursor 0.0252 0.2688 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0135 0.086 0.3201
Echinococcus multilocularis cathepsin L cysteine protease 0.0135 0.086 0.086
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0252 0.2688 0.2688
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0135 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Trypanosoma cruzi cruzipain precursor, putative 0.0135 0.086 0.086
Schistosoma mansoni cathepsin F (C01 family) 0.0097 0.0274 0.0274
Plasmodium vivax vivapain-2 0.0135 0.086 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Loa Loa (eye worm) cysteine protease 0.0135 0.086 0.0678
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0097 0.0274 0.1018
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0092 0.0196 0.0196
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0252 0.2688 1
Loa Loa (eye worm) fibroinase 0.0135 0.086 0.0678
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0135 0.086 1
Echinococcus multilocularis cysteine protease 0.0135 0.086 0.086
Trypanosoma cruzi cysteine peptidase, putative 0.0135 0.086 0.086
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Echinococcus granulosus cathepsin l cysteine peptidase 0.0135 0.086 0.086
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Onchocerca volvulus 0.0135 0.086 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Onchocerca volvulus 0.0097 0.0274 0.1176
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0722 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Loa Loa (eye worm) hypothetical protein 0.0097 0.0274 0.008
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0135 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Schistosoma mansoni tyrosinase precursor 0.0092 0.0196 0.0196
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0135 0.086 0.3201
Onchocerca volvulus Cathepsin F homolog 0.0135 0.086 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Giardia lamblia Cathepsin B precursor 0.0252 0.2688 0.5
Brugia malayi cathepsin L-like precursor 0.0097 0.0274 0.0274
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0135 0.086 0.3201
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0722 1 1
Loa Loa (eye worm) hypothetical protein 0.0722 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0135 0.086 0.3201
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0722 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 0.086 0.3201
Brugia malayi Cathepsin L-like precursor 0.0135 0.086 0.086
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0722 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0722 1 1
Echinococcus granulosus cathepsin b 0.0722 1 1
Entamoeba histolytica cysteine protease, putative 0.0135 0.086 1
Echinococcus multilocularis cathepsin b 0.0722 1 1
Echinococcus granulosus cathepsin l1 0.0097 0.0274 0.0274
Echinococcus granulosus cathepsin b 0.0722 1 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0252 0.2688 1
Brugia malayi Cathepsin L-like precursor 0.0135 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0135 0.086 0.0678
Onchocerca volvulus 0.0135 0.086 1
Echinococcus granulosus cathepsin l1 0.0135 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0135 0.086 0.3201
Loa Loa (eye worm) hypothetical protein 0.0097 0.0274 0.008

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.601 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
GI50 (functional) -5.415 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) -5.377 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) -5.156 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) -5.123 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) -5.096 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) -5.068 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) -5.031 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) -4.941 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) -4.826 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
P = 15.7 M l-1 Partition coefficient(P) of the compound in octanol/water system ChEMBL. 10571171

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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