Detailed information for compound 415161
Basic information
Technical information
- Name: Unnamed compound
- MW: 537.909 | Formula: C26H31Cl3N4O2
-
H donors: 2
H acceptors: 2
LogP: 5.63
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(/C=C/c1ccc(c(c1)Cl)Cl)NCCCCCN1CCCN(CC1)C(=O)Nc1cccc(c1)Cl
- InChi: 1S/C26H31Cl3N4O2/c27-21-6-4-7-22(19-21)31-26(35)33-15-5-14-32(16-17-33)13-3-1-2-12-30-25(34)11-9-20-8-10-23(28)24(29)18-20/h4,6-11,18-19H,1-3,5,12-17H2,(H,30,34)(H,31,35)/b11-9+
- InChiKey: HWBDUMFRVQEBPH-PKNBQFBNSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | phosphorylase, glycogen, liver | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0571 | 1 | 1 |
| Brugia malayi | carbohydrate phosphorylase | 0.013 | 0.0593 | 0.0593 |
| Chlamydia trachomatis | glycogen phosphorylase | 0.013 | 0.0593 | 0.5 |
| Trypanosoma brucei | methionine aminopeptidase 2, putative | 0.0571 | 1 | 0.5 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.0593 | 0.0593 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 0.0593 | 0.0593 |
| Echinococcus granulosus | Glycosyl transferase family 35 | 0.013 | 0.0593 | 0.0593 |
| Giardia lamblia | Methionine aminopeptidase | 0.0571 | 1 | 1 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 0.0593 | 0.0593 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.0593 | 0.0593 |
| Toxoplasma gondii | methionine aminopeptidase 2, putative | 0.0571 | 1 | 0.5 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.0571 | 1 | 0.5 |
| Trypanosoma brucei | metallo-peptidase, Clan MG, Family M24 | 0.0571 | 1 | 0.5 |
| Echinococcus multilocularis | methionyl aminopeptidase 2 | 0.0571 | 1 | 1 |
| Echinococcus granulosus | methionyl aminopeptidase 2 | 0.0571 | 1 | 1 |
| Schistosoma mansoni | methionyl aminopeptidase 2 (M24 family) | 0.0571 | 1 | 1 |
| Loa Loa (eye worm) | initiation factor 2-associated protein | 0.0571 | 1 | 1 |
| Leishmania major | methionine aminopeptidase 2, putative | 0.0571 | 1 | 0.5 |
| Onchocerca volvulus | Glycogen phosphorylase homolog | 0.013 | 0.0593 | 0.0593 |
| Plasmodium falciparum | methionine aminopeptidase 2 | 0.0571 | 1 | 0.5 |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 0.0593 | 0.0593 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0571 | 1 | 1 |
| Plasmodium vivax | methionine aminopeptidase 2, putative | 0.0571 | 1 | 0.5 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0571 | 1 | 1 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.0571 | 1 | 0.5 |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 0.0593 | 0.0593 |
| Onchocerca volvulus | Methionine aminopeptidase 2 homolog | 0.0571 | 1 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0571 | 1 | 1 |
| Entamoeba histolytica | methionine aminopeptidase, putative | 0.0571 | 1 | 1 |
| Loa Loa (eye worm) | glycogen phosphorylase | 0.013 | 0.0593 | 0.0593 |
| Echinococcus multilocularis | Glycosyl transferase, family 35 | 0.013 | 0.0593 | 0.0593 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1.3 uM | Inhibition of human liver GPa in presence of glucose | ChEMBL. | 16942879 |
| IC50 (binding) | = 1.3 uM | Inhibition of human liver GPa in presence of glucose | ChEMBL. | 16942879 |
| Inhibition (functional) | = 0 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 0.54 % | 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) | = 0.75 % | 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) | = 2 % | 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) | = 3.37 % | 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) | = 11 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 100 % | 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) | = 5.37 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 0 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 2 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 11 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 102 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| XC50 (functional) | = 6.17 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.66891 uM | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. | ChEMBL. | 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: CHEMBL373506
- Search by GSK
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.