Detailed information for compound 207961
Basic information
Technical information
- Name: Unnamed compound
- MW: 482.059 | Formula: C12H12I2N4O
-
H donors: 2
H acceptors: 2
LogP: 2.7
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: COc1c(I)cc(cc1I)Cc1cnc(nc1N)N
- InChi: 1S/C12H12I2N4O/c1-19-10-8(13)3-6(4-9(10)14)2-7-5-17-12(16)18-11(7)15/h3-5H,2H2,1H3,(H4,15,16,17,18)
- InChiKey: HOVOAFDUGCCWRG-UHFFFAOYSA-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 |
|---|---|---|---|
| Escherichia coli | Dihydrofolate reductase | Starlite/ChEMBL | References |
| Rattus norvegicus | Dihydrofolate reductase | Starlite/ChEMBL | References |
| Neisseria gonorrhoeae | Dihydrofolate reductase | Starlite/ChEMBL | References |
| Plasmodium berghei | bifunctional dihydrofolate reductase-thymidylate synthase, putative | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0044 | 0.0248 | 0.0248 |
| Loa Loa (eye worm) | hypothetical protein | 0.0044 | 0.0248 | 0.0248 |
| Echinococcus granulosus | thymidylate synthase | 0.013 | 0.1912 | 0.1912 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0044 | 0.0248 | 0.0248 |
| Giardia lamblia | Fructose-bisphosphate aldolase | 0.0257 | 0.4373 | 0.5 |
| Echinococcus granulosus | jumonji domain containing protein | 0.0036 | 0.009 | 0.009 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.0547 | 1 | 1 |
| Schistosoma mansoni | jumonji domain containing protein | 0.0067 | 0.069 | 0.069 |
| Echinococcus multilocularis | jumonji domain containing protein | 0.0036 | 0.009 | 0.009 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.0547 | 1 | 1 |
| Echinococcus multilocularis | Transcription factor, JmjC domain containing protein | 0.0084 | 0.1024 | 0.1024 |
| Brugia malayi | thymidylate synthase | 0.013 | 0.1912 | 0.1912 |
| Brugia malayi | Dihydrofolate reductase | 0.0547 | 1 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.013 | 0.1912 | 0.1401 |
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 0.5 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0421 | 0.7547 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 1 |
| Echinococcus granulosus | dihydrofolate reductase | 0.0547 | 1 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0421 | 0.7547 | 1 |
| Mycobacterium tuberculosis | Probable fructose-bisphosphate aldolase Fba | 0.0125 | 0.1829 | 0.1312 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.0547 | 1 | 0.5 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0421 | 0.7547 | 0.5 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0547 | 1 | 1 |
| Treponema pallidum | fructose-bisphosphate aldolase | 0.0257 | 0.4373 | 0.5 |
| Brugia malayi | jmjC domain containing protein | 0.0084 | 0.1024 | 0.1024 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0044 | 0.0248 | 0.0248 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 1 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.013 | 0.1912 | 0.0101 |
| Loa Loa (eye worm) | hypothetical protein | 0.0044 | 0.025 | 0.025 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 1 |
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.013 | 0.1912 | 0.1912 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0421 | 0.7547 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 1 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0421 | 0.7547 | 0.5 |
| Mycobacterium ulcerans | thymidylate synthase | 0.013 | 0.1912 | 0.0101 |
| Echinococcus granulosus | Transcription factor JmjC domain containing protein | 0.0084 | 0.1024 | 0.1024 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.0547 | 1 | 1 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.0547 | 1 | 1 |
| Onchocerca volvulus | 0.013 | 0.1912 | 0.5 | |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.013 | 0.1912 | 0.1912 |
| Schistosoma mansoni | dihydrofolate reductase | 0.0547 | 1 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0257 | 0.4373 | 1 |
| Brugia malayi | hypothetical protein | 0.0062 | 0.0595 | 0.0595 |
| Echinococcus multilocularis | thymidylate synthase | 0.013 | 0.1912 | 0.1912 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0421 | 0.7547 | 0.5 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.0053 | 0.0424 | 0.0424 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| I50 (binding) | = 100000000 M | Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli | ChEMBL. | 3100802 |
| I50 (binding) | = 280000000 M | Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea | ChEMBL. | 3100802 |
| I50 (binding) | = 310000000 M | Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei | ChEMBL. | 3100802 |
| I50 (binding) | = 160000000000 M | Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver | ChEMBL. | 3100802 |
| IC50 (binding) | = 0.00000001 M | Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli | ChEMBL. | 3100802 |
| IC50 (binding) | = 0.000000028 M | Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea | ChEMBL. | 3100802 |
| IC50 (binding) | = 0.000000031 M | Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei | ChEMBL. | 3100802 |
| IC50 (binding) | = 0.000016 M | Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver | ChEMBL. | 3100802 |
| 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 % | 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) | = 2.6 % | 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) | = 4.23 % | 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) | = 5 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 6.68 % | 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) | = 91 % | 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) | = 7.3 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = -8 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 0 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 5 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 91 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| XC50 (functional) | = 6.03 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.92972 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: CHEMBL120366
- 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.