Detailed information for compound 288859

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.668 | Formula: C27H47NO2
  • H donors: 1 H acceptors: 3 LogP: 8.79 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCCCC([C@H]1CC[C@]2([C@H]([C@@H]1CC(=O)O)CC[C@@H]2C(CCCC(C)C)C)C)C
  • InChi: 1S/C27H47NO2/c1-19(2)10-9-12-21(4)24-13-14-25-23(18-26(29)30)22(15-16-27(24,25)5)20(3)11-7-6-8-17-28/h19-25H,6-16,18H2,1-5H3,(H,29,30)/t20?,21?,22-,23-,24-,25+,27-/m1/s1
  • InChiKey: HBOGBIAZEPOTOR-ICCWTQBXSA-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 cell division cycle 25A Starlite/ChEMBL References
Homo sapiens cell division cycle 45 Starlite/ChEMBL References
Homo sapiens protein tyrosine phosphatase, receptor type, C Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus cell division control protein 45 Get druggable targets OG5_129331 All targets in OG5_129331
Schistosoma mansoni cell division control protein 45-related Get druggable targets OG5_129331 All targets in OG5_129331
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative Get druggable targets OG5_127845 All targets in OG5_127845
Brugia malayi hypothetical protein Get druggable targets OG5_129331 All targets in OG5_129331
Entamoeba histolytica cell division control protein 45 CDC45, putative Get druggable targets OG5_129331 All targets in OG5_129331
Entamoeba histolytica rodhanase-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Entamoeba histolytica rodhanase-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Echinococcus multilocularis m phase inducer phosphatase(cdc25) Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis cdc25c, putative Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis m-phase inducer phosphatase, putative Get druggable targets OG5_127845 All targets in OG5_127845
Brugia malayi Rhodanese-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Candida albicans similar to A.nidulans mitotic inducer phosphatase NIMT/CDC25 and to S. cerevisiae MIH1 (YMR036C) Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129331 All targets in OG5_129331
Candida albicans almost identical to C terminus of CaP19.3071, which is similar to A.nidulans mitotic inducer phosphatase NIMT/CDC25 and to S. ce Get druggable targets OG5_127845 All targets in OG5_127845
Candida albicans Similar to S. cerevisiae CDC45 (YLR103C) chromosomal DNA replication initiation protein Get druggable targets OG5_129331 All targets in OG5_129331
Brugia malayi Rhodanese-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Echinococcus granulosus m phase inducer phosphatasecdc25 Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis m-phase inducer phosphatase, putative Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129331 All targets in OG5_129331
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Echinococcus multilocularis cell division control protein 45 Get druggable targets OG5_129331 All targets in OG5_129331
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis cdc25b, putative Get druggable targets OG5_127845 All targets in OG5_127845
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127845 All targets in OG5_127845
Schistosoma mansoni m-phase inducer phosphatase(cdc25) Get druggable targets OG5_127845 All targets in OG5_127845
Trichomonas vaginalis cdc25b, putative Get druggable targets OG5_127845 All targets in OG5_127845
Entamoeba histolytica rodhanase-like domain containing protein Get druggable targets OG5_127845 All targets in OG5_127845
Onchocerca volvulus Get druggable targets OG5_127845 All targets in OG5_127845

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Methoxy mycolic acid synthase 2 MmaA2 (methyl mycolic acid synthase 2) (MMA2) (hydroxy mycolic acid synthase) protein tyrosine phosphatase, receptor type, C 87 aa 85 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus cell division control protein 45 0.0125 1 1
Echinococcus multilocularis cell division control protein 45 0.0125 1 1
Onchocerca volvulus 0.0068 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Entamoeba histolytica cell division control protein 45 CDC45, putative 0.0125 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0125 1 1
Schistosoma mansoni cell division control protein 45-related 0.0125 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0862 0.0862
Onchocerca volvulus 0.0068 0.0862 0.5
Onchocerca volvulus 0.0068 0.0862 0.5
Onchocerca volvulus 0.0068 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0862 0.0862

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 4.35 uM Growth inhibitory activity was determined against A549/ATCC cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) = 4.35 uM Growth inhibitory activity was determined against U-251 cancer cell line of CNS cancer ChEMBL. 11262093
GI50 (functional) = 4.35 uM Growth inhibitory activity was determined against A549/ATCC cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) = 4.35 uM Growth inhibitory activity was determined against U-251 cancer cell line of CNS cancer ChEMBL. 11262093
GI50 (functional) = 4.69 uM Growth inhibitory activity was determined against HT-29 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 4.69 uM Growth inhibitory activity was determined against LOX IMVI cancer cell line of melanoma ChEMBL. 11262093
GI50 (functional) = 4.69 uM Growth inhibitory activity was determined against HT-29 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 4.69 uM Growth inhibitory activity was determined against LOX IMVI cancer cell line of melanoma ChEMBL. 11262093
GI50 (functional) = 4.77 uM Growth inhibitory activity was determined against HCC-2998 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 4.77 uM Growth inhibitory activity was determined against HCC-2998 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 4.86 uM Growth inhibitory activity was determined against LOX IMVI cancer cell line of melanoma ChEMBL. 11262093
GI50 (functional) = 4.86 uM Growth inhibitory activity was determined against LOX IMVI cancer cell line of melanoma ChEMBL. 11262093
GI50 (functional) = 4.88 uM Growth inhibitory activity was determined against OVCAR-8 cancer cell line of Ovarian cancer ChEMBL. 11262093
GI50 (functional) = 4.88 uM Growth inhibitory activity was determined against OVCAR-8 cancer cell line of Ovarian cancer ChEMBL. 11262093
GI50 (functional) = 5.01 uM Growth inhibitory activity was determined against SF-539 cancer cell line of CNS cancer ChEMBL. 11262093
GI50 (functional) = 5.01 uM Growth inhibitory activity was determined against SF-539 cancer cell line of CNS cancer ChEMBL. 11262093
GI50 (functional) = 5.09 uM Growth inhibitory activity was determined against A549/ATCC cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) = 5.09 uM Growth inhibitory activity was determined against A549/ATCC cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) = 5.16 uM Growth inhibitory activity was determined against BT-549 cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 5.16 uM Growth inhibitory activity was determined against BT-549 cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 5.18 uM Growth inhibitory activity was determined against HT-29 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 5.18 uM Growth inhibitory activity was determined against HT-29 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 5.19 uM Growth inhibitory activity was determined against OVCAR-3 cancer cell line of of Ovarian cancer ChEMBL. 11262093
GI50 (functional) = 5.19 uM Growth inhibitory activity was determined against OVCAR-3 cancer cell line of of Ovarian cancer ChEMBL. 11262093
GI50 (functional) = 5.25 uM Growth inhibitory activity was determined against OVCAR-3 cancer cell line of Ovarian cancer ChEMBL. 11262093
GI50 (functional) = 5.25 uM Growth inhibitory activity was determined against OVCAR-3 cancer cell line of Ovarian cancer ChEMBL. 11262093
GI50 (functional) = 5.27 uM Growth inhibitory activity was determined against NCI-H23 cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) = 5.27 uM Growth inhibitory activity was determined against NCI-H23 cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) = 5.29 uM Growth inhibitory activity was determined against COLO 205 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 5.29 uM Growth inhibitory activity was determined against COLO 205 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 5.34 uM Growth inhibitory activity was determined against NCI/ADR-RES cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 5.34 uM Growth inhibitory activity was determined against NCI/ADR-RES cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 5.36 uM Growth inhibitory activity was determined against HCC-2998 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 5.36 uM Growth inhibitory activity was determined against HCC-2998 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 5.55 uM Growth inhibitory activity was determined against COLO 205 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 5.55 uM Growth inhibitory activity was determined against COLO 205 cancer cell line colon cancer ChEMBL. 11262093
GI50 (functional) = 5.85 uM Growth inhibitory activity was determined against NCI-H23 cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) = 5.85 uM Growth inhibitory activity was determined against NCI-H23 cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) = 6.05 uM Growth inhibitory activity was determined against SN12C cancer cell line of Renal cancer ChEMBL. 11262093
GI50 (functional) = 6.05 uM Growth inhibitory activity was determined against SN12C cancer cell line of Renal cancer ChEMBL. 11262093
GI50 (functional) = 6.2 uM Growth inhibitory activity was determined against BT-549 cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 6.2 uM Growth inhibitory activity was determined against BT-549 cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 6.46 uM Growth inhibitory activity was determined against SN12C cancer cell line of renal cancer ChEMBL. 11262093
GI50 (functional) = 6.46 uM Growth inhibitory activity was determined against SN12C cancer cell line of renal cancer ChEMBL. 11262093
GI50 (functional) = 6.69 uM Growth inhibitory activity was determined against T-47D cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 6.69 uM Growth inhibitory activity was determined against T-47D cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 6.88 uM Growth inhibitory activity PC-3 cancer cell line of of Prostate cancer ChEMBL. 11262093
GI50 (functional) = 6.88 uM Growth inhibitory activity PC-3 cancer cell line of of Prostate cancer ChEMBL. 11262093
GI50 (functional) = 7.04 uM Growth inhibitory activity was determined against SK-MEL-5 cancer cell line of melanoma ChEMBL. 11262093
GI50 (functional) = 7.04 uM Growth inhibitory activity was determined against SK-MEL-5 cancer cell line of melanoma ChEMBL. 11262093
GI50 (functional) = 7.15 uM Growth inhibitory activity was determined against PC-3 cancer cell line of Prostate cancer ChEMBL. 11262093
GI50 (functional) = 7.15 uM Growth inhibitory activity was determined against PC-3 cancer cell line of Prostate cancer ChEMBL. 11262093
GI50 (functional) = 7.18 uM Growth inhibitory activity was determined against 786-0 cancer cell line of renal cancer ChEMBL. 11262093
GI50 (functional) = 7.18 uM Growth inhibitory activity was determined against 786-0 cancer cell line of renal cancer ChEMBL. 11262093
GI50 (functional) = 7.71 uM Growth inhibitory activity was determined against SK-MEL-5 cancer cell line of melanoma ChEMBL. 11262093
GI50 (functional) = 7.71 uM Growth inhibitory activity was determined against SK-MEL-5 cancer cell line of melanoma ChEMBL. 11262093
GI50 (functional) = 8.02 uM Growth inhibitory activity was determined against OVCAR-8 cancer cell line of of Ovarian cancer ChEMBL. 11262093
GI50 (functional) = 8.02 uM Growth inhibitory activity was determined against OVCAR-8 cancer cell line of of Ovarian cancer ChEMBL. 11262093
GI50 (functional) = 8.2 uM Growth inhibitory activity was determined against NCI/ADR-RES cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 8.2 uM Growth inhibitory activity was determined against NCI/ADR-RES cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 8.45 uM Growth inhibitory activity was determined against 786-0 cancer cell line of Renal cancer ChEMBL. 11262093
GI50 (functional) = 8.45000000000001 uM Growth inhibitory activity was determined against 786-0 cancer cell line of Renal cancer ChEMBL. 11262093
GI50 (functional) = 8.74 uM Growth inhibitory activity was determined against UO-31 cancer cell line of renal cancer ChEMBL. 11262093
GI50 (functional) = 8.74 uM Growth inhibitory activity was determined against UO-31 cancer cell line of renal cancer ChEMBL. 11262093
GI50 (functional) = 9.27 uM Growth inhibitory activity was determined against T-47D cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 9.27 uM Growth inhibitory activity was determined against T-47D cancer cell line of Breast cancer ChEMBL. 11262093
GI50 (functional) = 9.97 uM Growth inhibitory activity was determined against UO-31 cancer cell line of Renal cancer ChEMBL. 11262093
GI50 (functional) = 9.97 uM Growth inhibitory activity was determined against UO-31 cancer cell line of Renal cancer ChEMBL. 11262093
GI50 (functional) = 10.8 uM Growth inhibitory activity was determined against SF-539 cancer cell line of CNS cancer ChEMBL. 11262093
GI50 (functional) = 10.8 uM Growth inhibitory activity was determined against SF-539 cancer cell line of CNS cancer ChEMBL. 11262093
GI50 (functional) > 25 uM Growth inhibitory activity was determined against NCI-H522 cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) > 25 uM Growth inhibitory activity was determined against SF-268 cancer cell line of CNS cancer ChEMBL. 11262093
GI50 (functional) > 25 uM Growth inhibitory activity was determined against NCI-H522 cancer cell line of non-small cell lung cancer ChEMBL. 11262093
GI50 (functional) > 25 uM Growth inhibitory activity was determined against SF-268 cancer cell line of CNS cancer ChEMBL. 11262093
IC50 (binding) = 1.9 uM Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate) ChEMBL. 11262093
IC50 (binding) = 1.9 uM Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate) ChEMBL. 11262093
IC50 (binding) = 2.2 uM Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate) ChEMBL. 11262093
IC50 (binding) = 2.2 uM Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate) ChEMBL. 11262093
IC50 (binding) = 8.6 uM Inhibitory activity tested against human cell division cycle 45-like 2 ChEMBL. 11262093
IC50 (binding) = 8.6 uM Inhibitory activity tested against human cell division cycle 45-like 2 ChEMBL. 11262093
IC50 (binding) = 9.1 uM Inhibitory activity tested against Human CD45 Phosphatase (assay using fluorescein diphosphate (FDP) as substrate) ChEMBL. 11262093
IC50 (binding) = 9.1 uM Inhibitory activity tested against Human CD45 Phosphatase (assay using fluorescein diphosphate (FDP) as substrate) ChEMBL. 11262093

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.

External resources for this compound

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.