Detailed information for compound 173810
Basic information
Technical information
- Name: Unnamed compound
- MW: 390.434 | Formula: C19H26N4O5
-
H donors: 2
H acceptors: 3
LogP: 1.88
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)CCCCOc1c(OC)cc(cc1OC)Cc1cnc(nc1N)N
- InChi: 1S/C19H26N4O5/c1-25-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(26-2)17(14)28-7-5-4-6-16(24)27-3/h9-11H,4-8H2,1-3H3,(H4,20,21,22,23)
- InChiKey: RNAWAVORHZUABK-UHFFFAOYSA-N
Network
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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 |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | CDC7 cell division cycle 7 | 0.0483 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0483 | 0.5 | 0.5 | |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0483 | 0.5 | 0.5 |
| Echinococcus granulosus | CDC7 cell division cycle 7 | 0.0483 | 0.5 | 0.5 |
| Giardia lamblia | Kinase, CDC7 | 0.0483 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0483 | 0.5 | 0.5 | |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0483 | 0.5 | 0.5 |
| Loa Loa (eye worm) | CDC7 protein kinase | 0.0483 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0483 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0483 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (binding) | = 0 % | Perecent inhibition against Dihydrofolate reductase of rat liver at dose 1.0 mg/kg | ChEMBL. | 3973902 |
| Inhibition (binding) | = 0 % | Perecent inhibition against Dihydrofolate reductase of rat liver at dose 1.0 mg/kg | ChEMBL. | 3973902 |
| Inhibition (functional) | = 0 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | 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) | = 0 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 7.13 % | 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) | = 7.7 % | 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) | = 11.19 % | 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) | = 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 frequency index (IFI) (functional) | = 2.05 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Ki (binding) | = 0.0000000041 M | Binding affinity against Dihydrofolate reductase of Escherichia coli | ChEMBL. | 3973902 |
| Ki (binding) | = 4100000000 M | Binding affinity against Dihydrofolate reductase of Escherichia coli | ChEMBL. | 3973902 |
| Percent growth inhibition (functional) | = -2 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = -2 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = -2 % | 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 |
| XC50 (functional) | = 7.41 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.03932 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: CHEMBL105283
- 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.