Detailed information for compound 1028103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.514 | Formula: C28H27F2NO5
  • H donors: 1 H acceptors: 3 LogP: 4.53 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1C1C[C@@]2(ON1c1ccccc1)C(=O)O[C@@H]1[C@H]2CC[C@@H]([C@]2([C@@]1(C)C(=O)C=C2)O)C)F
  • InChi: 1S/C28H27F2NO5/c1-16-11-12-18-24(26(2)22(32)13-14-28(16,26)34)35-25(33)27(18)15-21(23-19(29)9-6-10-20(23)30)31(36-27)17-7-4-3-5-8-17/h3-10,13-14,16,18,21,24,34H,11-12,15H2,1-2H3/t16-,18+,21?,24+,26-,27-,28+/m0/s1
  • InChiKey: AIXGDQLWIPOZCD-VZCJXGBPSA-N  


Substructure search Similarity search

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
Schistosoma mansoni lipoxygenase 0.0121 0.2528 0.3396
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0221 0.5302 1
Brugia malayi mbt repeat family protein 0.0049 0.0537 0.0517
Mycobacterium tuberculosis Probable reductase 0.0199 0.4688 0.8837
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0031 0.0064
Echinococcus multilocularis SAM and MBT domain containing protein 0.0049 0.0537 0.1149
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0031 0.0014
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0192 0.4513 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0087 0.1598 0.2985
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0049 0.0537 0.0508
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0906 0.5614
Leishmania major trypanothione reductase 0.0087 0.1598 1
Brugia malayi mbt repeat family protein 0.0049 0.0537 0.0517
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0724 0.1605
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0906 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0906 0.2008
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0199 0.4688 0.8837
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0906 0.1199
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0021 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.003 0.0021 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0129 0.2753 0.6101
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0221 0.5302 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0031 0.0069
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0906 0.197
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0906 0.5614
Mycobacterium tuberculosis Probable oxidoreductase 0.0221 0.5302 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0199 0.4688 0.8837
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0199 0.4688 0.8837
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0121 0.2528 0.5581
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0906 0.1676
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0221 0.5302 1
Onchocerca volvulus 0.039 1 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0811 0.1797
Schistosoma mansoni hypothetical protein 0.0297 0.7404 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0702 0.0673
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0811 0.1759
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0724 0.0705
Echinococcus multilocularis thioredoxin glutathione reductase 0.0088 0.1612 0.3541
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0031 0.0023
Loa Loa (eye worm) protein-tyrosine phosphatase 0.039 1 1
Plasmodium vivax glutathione reductase, putative 0.0087 0.1598 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0031 0.0014
Schistosoma mansoni hypothetical protein 0.0129 0.2753 0.3701
Plasmodium vivax thioredoxin reductase, putative 0.0087 0.1598 1
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0537 0.0699
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0031 0.0014
Trichomonas vaginalis set domain proteins, putative 0.0242 0.5899 1
Toxoplasma gondii thioredoxin reductase 0.0087 0.1598 1
Schistosoma mansoni lipoxygenase 0.0084 0.1522 0.2033
Plasmodium vivax SET domain protein, putative 0.0031 0.0031 0.0064
Treponema pallidum NADH oxidase 0.003 0.0021 0.5
Trypanosoma brucei trypanothione reductase 0.0087 0.1598 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0811 0.107
Echinococcus granulosus polycomb protein SCMH1 0.0049 0.0537 0.119
Plasmodium falciparum glutathione reductase 0.0087 0.1598 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.003 0.0021 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0049 0.0537 0.0699
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0811 0.0792
Echinococcus granulosus thioredoxin glutathione reductase 0.0088 0.1612 0.3572
Loa Loa (eye worm) mbt repeat family protein 0.0049 0.0537 0.0508
Loa Loa (eye worm) hypothetical protein 0.0049 0.0537 0.0508
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0031 0.0014
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0031 0.0023
Brugia malayi Pre-SET motif family protein 0.0213 0.5084 0.5074
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0811 0.5011
Loa Loa (eye worm) thioredoxin reductase 0.0087 0.1598 0.1571
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0724 0.1605
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0537 0.0699
Loa Loa (eye worm) glutathione reductase 0.0087 0.1598 0.1571
Giardia lamblia NADH oxidase lateral transfer candidate 0.003 0.0021 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0199 0.4688 0.8837
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0129 0.2753 0.6083
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.003 0.0021 0.0047
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0724 0.1565
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0199 0.4688 0.8837
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0724 0.1565
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0811 0.8926
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0811 0.8926
Brugia malayi Pre-SET motif family protein 0.0031 0.0031 0.001
Plasmodium falciparum thioredoxin reductase 0.0087 0.1598 1
Onchocerca volvulus 0.0242 0.5899 0.5887
Onchocerca volvulus 0.0049 0.0537 0.0508
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0811 0.1496
Brugia malayi Thioredoxin reductase 0.0087 0.1598 0.158
Onchocerca volvulus 0.039 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0087 0.1598 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0906 0.1199
Echinococcus multilocularis polycomb protein SCMH1 0.0049 0.0537 0.1149
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0724 0.0952
Echinococcus granulosus SAM and MBT domain containing protein 0.0049 0.0537 0.119
Schistosoma mansoni thyroid hormone receptor 0.0139 0.304 0.4089
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0121 0.2528 0.5602
Echinococcus multilocularis thyroid hormone receptor alpha 0.0139 0.304 0.6721
Brugia malayi glutathione reductase 0.0087 0.1598 0.158
Loa Loa (eye worm) MBCTL1 0.0056 0.0724 0.0695
Loa Loa (eye worm) hypothetical protein 0.0056 0.0724 0.0695
Schistosoma mansoni thyroid hormone receptor 0.0139 0.304 0.4089
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.5084 0.5069
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0906 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0906 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0192 0.4513 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.3 uM Cytotoxicity against human PC3 cells assessed as cell growth after 48 hrs by sulforhodamine B assay ChEMBL. 21620534
IC50 (functional) = 2.5 uM Cytotoxicity against human PC3 cells assessed as cell growth after 48 hrs by sulforhodamine B assay ChEMBL. 21620534
IC50 (functional) = 5 uM Cytotoxicity against human SW620 cells assessed as cell growth after 48 hrs by sulforhodamine B assay ChEMBL. 21620534
IC50 (functional) = 7.2 uM Cytotoxicity against human SW620 cells assessed as cell growth after 48 hrs by sulforhodamine B assay ChEMBL. 21620534
IC50 (functional) = 9 uM Cytotoxicity against human DU145 cells assessed as cell growth after 48 hrs by sulforhodamine B assay ChEMBL. 21620534
IC50 (functional) = 12 uM Cytotoxicity against human DU145 cells assessed as cell growth after 48 hrs by sulforhodamine B assay ChEMBL. 21620534

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21620534

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

No literature references available for this target.

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