Detailed information for compound 1614791

Basic information

Technical information
  • TDR Targets ID: 1614791
  • Name: [3-[1,2-bis(propan-2-ylcarbamoyloxymethyl)-6, 7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1- yl]methyl cyclohexanecarboxylate iodide
  • MW: 682.59 | Formula: C30H43IN4O6
  • H donors: 2 H acceptors: 3 LogP: 5.24 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(NC(=O)OCc1c(COC(=O)NC(C)C)c2n(c1c1ccc[n+](c1)COC(=O)C1CCCCC1)CCC2)C.[I-]
  • InChi: 1S/C30H42N4O6.HI/c1-20(2)31-29(36)38-17-24-25(18-39-30(37)32-21(3)4)27(34-15-9-13-26(24)34)23-12-8-14-33(16-23)19-40-28(35)22-10-6-5-7-11-22;/h8,12,14,16,20-22H,5-7,9-11,13,15,17-19H2,1-4H3,(H-,31,32,36,37);1H
  • InChiKey: KSBYUXHGUMCKFG-UHFFFAOYSA-N  

Network

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Synonyms

  • [3-[1,2-bis(isopropylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl cyclohexanecarboxylate iodide
  • cyclohexanecarboxylic acid [3-[1,2-bis[[(isopropylamino)-oxomethoxy]methyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-1-pyridin-1-iumyl]methyl ester iodide
  • cyclohexanecarboxylic acid [3-[1,2-bis(isopropylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl ester iodide
  • NSC658092

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
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0041 0.7213 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.9749 0.9742
Echinococcus granulosus multidrug resistance protein 1 0.0029 0.3038 0.3038
Echinococcus multilocularis multidrug resistance protein 1 0.0029 0.3038 0.3038
Giardia lamblia MRP-like ABC transporter 0.0041 0.7213 1
Echinococcus granulosus multidrug resistance protein 1 0.0029 0.3038 0.3038
Giardia lamblia ABC transporter, putative 0.0041 0.7213 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0041 0.7213 0.5
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0048 0.9749 0.9749
Echinococcus granulosus multidrug resistance associated protein 1 0.0041 0.7213 0.7213
Trypanosoma cruzi multidrug resistance protein E, putative 0.0041 0.7213 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0041 0.7213 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0041 0.7213 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0041 0.7213 0.5
Echinococcus granulosus multidrug resistance associated protein 7 0.0041 0.7213 0.7213
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0041 0.7213 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.7213 0.7141
Trypanosoma brucei multidrug resistance protein E 0.0041 0.7213 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0041 0.7213 0.7213
Loa Loa (eye worm) hypothetical protein 0.004 0.6962 0.6883
Loa Loa (eye worm) hypothetical protein 0.0041 0.7213 0.7141
Trypanosoma brucei p-glycoprotein 0.0041 0.7213 0.5
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0041 0.7213 0.7141
Echinococcus multilocularis ATP binding cassette sub family B 0.0048 0.9749 0.9749
Echinococcus multilocularis multidrug resistance associated protein 7 0.0041 0.7213 0.7213

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.564 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) -4.547 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) -4.544 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) -4.446 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) -4.405 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) -4.392 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) -4.322 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 HL-60(TB) Leukemia 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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