Detailed information for compound 597016
Basic information
Technical information
- Name: Unnamed compound
- MW: 683.505 | Formula: C34H27BrN4O7
-
H donors: 1
H acceptors: 4
LogP: 5.59
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: COc1cc(cc(c1OC)OC)C(=O)N1N=C(CC1c1cccc(c1)[N+](=O)[O-])c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Br
- InChi: 1S/C34H27BrN4O7/c1-44-28-15-21(16-29(45-2)32(28)46-3)34(41)38-27(20-10-7-11-23(14-20)39(42)43)18-26(37-38)31-30(19-8-5-4-6-9-19)24-17-22(35)12-13-25(24)36-33(31)40/h4-17,27H,18H2,1-3H3,(H,36,40)
- InChiKey: UPFXYMVKGHBQBH-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 |
|---|---|---|---|---|
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.0182554 | 0 | 0.5 |
| Loa Loa (eye worm) | matrixin family protein | 0.0409236 | 0.52373 | 0.580247 |
| Echinococcus multilocularis | matrix metallopeptidase 7 (M10 family) | 0.0615376 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.0182554 | 0 | 0.5 |
| Echinococcus granulosus | matrix metallopeptidase 7 M10 family | 0.0615376 | 1 | 1 |
| Mycobacterium ulcerans | hydrolase | 0.020614 | 0.0544937 | 1 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.0556156 | 0.863178 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0556156 | 0.863178 | 1 |
| Chlamydia trachomatis | enoyl-acyl-carrier protein reductase | 0.0182554 | 0 | 0.5 |
| Onchocerca volvulus | Matrix metalloproteinase homolog | 0.0375392 | 0.445536 | 1 |
| Loa Loa (eye worm) | matrixin family protein | 0.0375392 | 0.445536 | 0.483554 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.0182554 | 0 | 0.5 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.0182554 | 0 | 0.5 |
| Brugia malayi | Matrixin family protein | 0.0409236 | 0.52373 | 1 |
| Onchocerca volvulus | Matrilysin homolog | 0.0375392 | 0.445536 | 1 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.0556156 | 0.863178 | 1 |
| Trichomonas vaginalis | hypothetical protein | 0.0182554 | 0 | 0.5 |
| Brugia malayi | Hemopexin family protein | 0.0239984 | 0.132687 | 0.16664 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.0556156 | 0.863178 | 1 |
| Mycobacterium leprae | PROBABLE HYDROLASE | 0.020614 | 0.0544937 | 1 |
| Mycobacterium tuberculosis | Probable peptidoglycan hydrolase | 0.020614 | 0.0544937 | 1 |
| Schistosoma mansoni | matrix metallopeptidase-9 (M10 family) | 0.0247368 | 0.149748 | 0.0233547 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (functional) | > 100 uM | Huh7 cytotoxicity for Pf inhibitors | Novartis-GNF Malaria Box. | No reference |
| CC50 | > 100 uM | NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) | ChEMBL. | 18579783 |
| EC50 (functional) | = 0.2878 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.2878 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | = 0.362 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.362 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| IC50 (functional) | = 0.435 uM | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration | ChEMBL. | 22096101 |
| IFI promiscuity index | = 0.01111 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
| Inhibition (functional) | = 1 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 3.48 % | 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) | = 3.48 % | 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) | = 3.79 % | 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) | = 4 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 93 % | 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 (functional) | = 95 % | 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 frequency index (IFI) (functional) | = 1.54 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 1 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 4 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 93 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 95 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Schizont size (functional) | = 29.43 um | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration | ChEMBL. | 22096101 |
| XC50 (functional) | = 6.03 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.94339 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
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18579783 | |
| Plasmodium yoelii | ChEMBL23 | 22096101 |
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: CHEMBL545872
- Search by GSK
- Search by Novartis-GNF Malaria Box
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.