Detailed information for compound 598163
Basic information
Technical information
- Name: Unnamed compound
- MW: 601.605 | Formula: C34H25F2N7O2
-
H donors: 3
H acceptors: 5
LogP: 5.41
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(c1ccc(cc1)Nc1nccc(n1)c1c(nn2c1cccc2)c1cccc(c1)NC(=O)c1c(F)cccc1F)NC1CC1
- InChi: 1S/C34H25F2N7O2/c35-25-7-4-8-26(36)29(25)33(45)39-24-6-3-5-21(19-24)31-30(28-9-1-2-18-43(28)42-31)27-16-17-37-34(41-27)40-23-12-10-20(11-13-23)32(44)38-22-14-15-22/h1-13,16-19,22H,14-15H2,(H,38,44)(H,39,45)(H,37,40,41)
- InChiKey: WCXDFBISGDEHLF-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 |
|---|---|---|---|
| Plasmodium falciparum | calcium-dependent protein kinase 1 | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|
| Wolbachia endosymbiont of Brugia malayi | IMP dehydrogenase | 0.0218 | 0.26 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.013 | 0.1452 | 0.5575 |
| Leishmania major | inosine-5-monophosphate dehydrogenase | 0.0218 | 0.26 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.013 | 0.1452 | 0.5575 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.013 | 0.1452 | 0.5575 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0044 | 0.0342 | 0.0342 |
| Plasmodium vivax | inosine-5'-monophosphate dehydrogenase, putative | 0.0218 | 0.26 | 1 |
| Trypanosoma cruzi | inosine-5'-monophosphate dehydrogenase, putative | 0.0218 | 0.26 | 0.5 |
| Echinococcus granulosus | inosine 5' monophosphate dehydrogenase 2 | 0.0218 | 0.26 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 0.2098 | 0.8065 |
| Mycobacterium tuberculosis | Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase | 0.0218 | 0.26 | 1 |
| Echinococcus granulosus | geminin | 0.018 | 0.2098 | 0.8068 |
| Brugia malayi | RNA binding protein | 0.013 | 0.1452 | 0.5575 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0018 | 0.0005 | 0.0018 |
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0044 | 0.0342 | 0.13 |
| Brugia malayi | inosine-5'-monophosphate dehydrogenase family protein | 0.0218 | 0.26 | 1 |
| Loa Loa (eye worm) | GMP reductase | 0.0096 | 0.1017 | 0.3902 |
| Mycobacterium leprae | Probable fructose bisphosphate aldolase Fba | 0.0141 | 0.1601 | 0.3688 |
| Schistosoma mansoni | tar DNA-binding protein | 0.013 | 0.1452 | 0.5575 |
| Brugia malayi | inosine-5'-monophosphate dehydrogenase | 0.0096 | 0.1017 | 0.3902 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0044 | 0.0342 | 0.13 |
| Mycobacterium ulcerans | inosine 5'-monophosphate dehydrogenase | 0.0218 | 0.26 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.013 | 0.1452 | 0.5575 |
| Leishmania major | guanosine monophosphate reductase | 0.0218 | 0.26 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0044 | 0.0342 | 0.1315 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Mycobacterium ulcerans | inosine 5-monophosphate dehydrogenase | 0.0218 | 0.26 | 1 |
| Trypanosoma cruzi | GMP reductase | 0.0218 | 0.26 | 0.5 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0018 | 0.0005 | 0.0005 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0044 | 0.0342 | 0.1315 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0044 | 0.0342 | 0.13 |
| Loa Loa (eye worm) | TAR-binding protein | 0.013 | 0.1452 | 0.5575 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0018 | 0.0005 | 0.0005 |
| Schistosoma mansoni | inosine-5-monophosphate dehydrogenase | 0.0218 | 0.26 | 1 |
| Mycobacterium tuberculosis | Probable fructose-bisphosphate aldolase Fba | 0.0141 | 0.1601 | 0.2025 |
| Echinococcus granulosus | tar DNA binding protein | 0.013 | 0.1452 | 0.5583 |
| Mycobacterium ulcerans | fructose-bisphosphate aldolase | 0.0141 | 0.1601 | 0.3688 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0018 | 0.0005 | 0.0005 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0044 | 0.0342 | 0.13 |
| Brugia malayi | TAR-binding protein | 0.013 | 0.1452 | 0.5575 |
| Echinococcus multilocularis | calcium:calmodulin dependent protein kinase type | 0.0018 | 0.0005 | 0.0005 |
| Loa Loa (eye worm) | RNA binding protein | 0.013 | 0.1452 | 0.5575 |
| Toxoplasma gondii | IMP dehydrogenas | 0.0218 | 0.26 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0044 | 0.0342 | 0.13 |
| Schistosoma mansoni | tar DNA-binding protein | 0.013 | 0.1452 | 0.5575 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type 1 | 0.0018 | 0.0005 | 0.0018 |
| Schistosoma mansoni | tar DNA-binding protein | 0.013 | 0.1452 | 0.5575 |
| Mycobacterium leprae | Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) | 0.0218 | 0.26 | 1 |
| Brugia malayi | GMP reductase | 0.0096 | 0.1017 | 0.3902 |
| Trypanosoma brucei | inosine-5'-monophosphate dehydrogenase | 0.0218 | 0.26 | 1 |
| Trypanosoma brucei | GMP reductase | 0.0218 | 0.26 | 1 |
| Mycobacterium leprae | Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena | 0.0122 | 0.1347 | 0.2085 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0018 | 0.0005 | 0.0018 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.018 | 0.2098 | 0.8065 |
| Loa Loa (eye worm) | IMP dehydrogenase 1 | 0.0218 | 0.26 | 1 |
| Trypanosoma cruzi | GMP reductase | 0.0218 | 0.26 | 0.5 |
| Trypanosoma cruzi | inosine-5'-monophosphate dehydrogenase, putative | 0.0218 | 0.26 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0044 | 0.0342 | 0.0342 |
| Treponema pallidum | fructose-bisphosphate aldolase | 0.0289 | 0.3524 | 0.5 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase type | 0.0018 | 0.0005 | 0.0018 |
| Onchocerca volvulus | Putative GMP reductase | 0.0096 | 0.1017 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Trypanosoma cruzi | inosine-5'-monophosphate dehydrogenase, putative | 0.0218 | 0.26 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0289 | 0.3524 | 1 |
| Brugia malayi | inosine-5'-monophosphate dehydrogenase | 0.0096 | 0.1017 | 0.3902 |
| Echinococcus multilocularis | geminin | 0.018 | 0.2098 | 0.2098 |
| Echinococcus multilocularis | tar DNA binding protein | 0.013 | 0.1452 | 0.1452 |
| Echinococcus multilocularis | inosine 5' monophosphate dehydrogenase 2 | 0.0218 | 0.26 | 0.26 |
| Giardia lamblia | Fructose-bisphosphate aldolase | 0.0289 | 0.3524 | 0.5 |
| Plasmodium falciparum | inosine-5'-monophosphate dehydrogenase | 0.0218 | 0.26 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 0.026 uM | PubChem BioAssay. Biochemical screen of P. falciparum CDPK1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| 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) | = 3.41 % | 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) | = 7.45 % | 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) | = 8.87 % | 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) | = 84 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 94 % | 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) | = 96 % | 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) | = 6.43 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = -1 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 84 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 94 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 96 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| XC50 (functional) | = 6.39 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.41085 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: CHEMBL580537
- 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.