Detailed information for compound 953204

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.302 | Formula: C18H23IN4O8
  • H donors: 6 H acceptors: 9 LogP: 0.11 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCNC(=O)c1cncc(c1)[125I]
  • InChi: 1S/C18H23IN4O8/c19-11-7-10(8-20-9-11)15(26)21-6-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)4-5-14(24)25/h7-9,12-13H,1-6H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1/i19-2
  • InChiKey: UMTBXFVMGMLOHV-IBQBXTBSSA-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
Loa Loa (eye worm) hypothetical protein 0.0167 0.4683 0.4683
Loa Loa (eye worm) hypothetical protein 0.0152 0.4201 0.4201
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.2729 0.2729
Leishmania major importin beta-1 subunit, putative 0.0025 0.0075 1
Schistosoma mansoni hypothetical protein 0.0331 1 1
Echinococcus granulosus importin subunit beta 1 0.0031 0.0266 0.0266
Brugia malayi Importin beta-1 subunit 0.0031 0.0266 0.1253
Plasmodium falciparum importin beta, putative 0.0031 0.0266 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0266 0.0266
Brugia malayi RNA, U transporter 1 0.0088 0.2121 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0266 1
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0266 1
Plasmodium vivax importin-beta 2, putative 0.0031 0.0266 1
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0266 0.0266
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0075 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0 0.5
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0075 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2858 0.2858
Schistosoma mansoni importin beta-1 0.0031 0.0266 0.0266
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.4553 0.4553
Entamoeba histolytica hypothetical protein 0.0025 0.0075 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0075 1
Echinococcus multilocularis snurportin 1 0.0331 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0075 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0266 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0331 1 1

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) = 0 % ID/g Biodistribution in blood of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0 % ID/g Biodistribution in heart of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0 % ID/g Biodistribution in pancreas of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0 % ID/g Biodistribution in muscle of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.01 % ID/g Biodistribution in lung of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.01 % ID/g Biodistribution in stomach of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.02 % ID/g Biodistribution in heart of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.03 % ID/g Biodistribution in spleen of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.03 % ID/g Biodistribution in pancreas of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.04 % ID/g Biodistribution in liver of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.05 % ID/g Biodistribution in bladder of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.06 % ID/g Biodistribution in heart of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.06 % ID/g Biodistribution in blood of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.06 % ID/g Biodistribution in stomach of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.1 % ID/g Biodistribution in stomach of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.1 % ID/g Biodistribution in lung of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.1 % ID/g Biodistribution in muscle of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.2 % ID/g Biodistribution in muscle of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.25 % ID/g Biodistribution in blood of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.3 % ID/g Biodistribution in lung of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.3 % ID/g Biodistribution in pancreas of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.4 % ID/g Biodistribution in heart of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825
Drug uptake (ADMET) = 0.5 % ID/g Biodistribution in stomach of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825
Drug uptake (ADMET) = 0.5 % ID/g Biodistribution in spleen of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 0.8 % ID/g Biodistribution in stomach of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 0.8 % ID/g Biodistribution in pancreas of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825
Drug uptake (ADMET) = 0.9 % ID/g Biodistribution in heart of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 0.9 % ID/g Biodistribution in pancreas of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 0.9 % ID/g Biodistribution in muscle of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825
Drug uptake (ADMET) = 0.97 % ID/g Biodistribution in kidney of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 24 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 1.1 % ID/g Biodistribution in blood of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825
Drug uptake (ADMET) = 1.25 % ID/g Biodistribution in spleen of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 1.6 % ID/g Biodistribution in liver of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 1.9 % ID/g Biodistribution in muscle of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 1.9 % ID/g Biodistribution in bladder of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 2.3 % ID/g Biodistribution in lung of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825
Drug uptake (ADMET) = 2.5 % ID/g Biodistribution in blood of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 2.7 % ID/g Biodistribution in lung of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 2.8 % ID/g Biodistribution in bladder of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 4.8 % ID/g Biodistribution in bladder of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825
Drug uptake (ADMET) = 4.8 % ID/g Biodistribution in liver of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 7 % ID/g Biodistribution in bladder of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 8.2 % ID/g Biodistribution in liver of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 9.7 % ID/g Biodistribution in liver of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825
Drug uptake (ADMET) = 13 % ID/g Biodistribution in spleen of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825
Drug uptake (ADMET) = 24 % ID/g Biodistribution in kidney of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 8 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 26 % ID/g Biodistribution in spleen of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 71 % ID/g Biodistribution in kidney of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 4 hrs ChEMBL. 19053825
Drug uptake (ADMET) = 160 % ID/g Biodistribution in kidney of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 30 mins ChEMBL. 19053825
Drug uptake (ADMET) = 205 % ID/g Biodistribution in kidney of PSMA expressing human PC3 PIP and PSMA deficient human PC3 flu cells xenografted SCID mouse at 2 uCi, iv after 60 mins ChEMBL. 19053825

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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