Detailed information for compound 600913
Basic information
Technical information
- Name: Unnamed compound
- MW: 509.688 | Formula: C31H39N7
-
H donors: 1
H acceptors: 2
LogP: 4.08
Rotable bonds: 6
Rule of 5 violations (Lipinski): 2 - SMILES: Cc1cc(n(n1)C)CN1CCCN(CC1)c1ccc2c(c1)CCN(CC2)Cc1ccc(cc1)c1[nH]ccn1
- InChi: 1S/C31H39N7/c1-24-20-30(35(2)34-24)23-36-14-3-15-38(19-18-36)29-9-8-26-10-16-37(17-11-28(26)21-29)22-25-4-6-27(7-5-25)31-32-12-13-33-31/h4-9,12-13,20-21H,3,10-11,14-19,22-23H2,1-2H3,(H,32,33)
- InChiKey: IZGUGAASUZJWAU-UHFFFAOYSA-N
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 |
|---|---|---|---|---|
| Schistosoma mansoni | nuclear hormone receptor | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0026 | 0.5 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0026 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0026 | 0.5 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0026 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0026 | 0.5 | 0.5 | |
| Brugia malayi | nuclear receptor NHR-88 | 0.0026 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0026 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0026 | 0.5 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0026 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0026 | 0.5 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.5 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0026 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0026 | 0.5 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.5 | 0.5 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0026 | 0.5 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0026 | 0.5 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.5 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0026 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0026 | 0.5 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0026 | 0.5 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0026 | 0.5 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0026 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0026 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0026 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0026 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (functional) | = -3.2 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = -1.47 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = -0.3 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = 5 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 5 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 8 % | GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 86 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition frequency index (IFI) (functional) | = 1.72 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 5 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 5 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 8 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 86 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| XC50 (functional) | = 0 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
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.
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
- ChEMBL: CHEMBL524415
- Search by GSK
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.