Detailed information for compound 1119937

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.324 | Formula: C21H24BrNO4
  • H donors: 1 H acceptors: 2 LogP: 4.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)c(c(c1CN1CCCCC1)O)C(=O)c1ccccc1Br
  • InChi: 1S/C21H24BrNO4/c1-26-17-12-18(27-2)19(20(24)14-8-4-5-9-16(14)22)21(25)15(17)13-23-10-6-3-7-11-23/h4-5,8-9,12,25H,3,6-7,10-11,13H2,1-2H3
  • InChiKey: FNSSMPKCQXYKTF-UHFFFAOYSA-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
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0.0833 0.5
Schistosoma mansoni cytochrome P450 0.0013 0.0833 0.0833
Brugia malayi Bloom's syndrome protein homolog 0.002 0.2804 0.2151
Brugia malayi Cytochrome P450 family protein 0.0023 0.3746 0.3178
Loa Loa (eye worm) cytochrome P450 family protein 0.0035 0.7177 0.7146
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.2804 0.2151
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0.0833 0.5
Entamoeba histolytica recQ family DNA helicase 0.001 0.0107 0.0381
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.2804 0.2151
Schistosoma mansoni DNA helicase recq5 0.002 0.2804 0.2804
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0.0833 0.5
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0107 0.5
Loa Loa (eye worm) CYP4Cod1 0.0023 0.3746 0.3678
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0.0833 0.5
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.2804 0.2151
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.2804 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0.0833 0.5
Schistosoma mansoni DNA helicase recq1 0.002 0.2804 0.2804
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 1 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.3746 0.3178
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0.0833 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0013 0.0833 0.2969
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.2804 0.7412
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.3746 0.3678
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0.0833 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0.0833 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.2804 1
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0107 0.0107
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.2804 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0013 0.0833 0.1995
Loa Loa (eye worm) cytochrome P450 0.0013 0.0833 0.0734
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0013 0.0833 0.1995
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 0.2804 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0107 0.0381
Mycobacterium leprae Conserved hypothetical protein 0.0013 0.0833 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.3746 1
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.2804 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0.0833 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0.0833 0.5
Echinococcus multilocularis bloom syndrome protein 0.002 0.2804 0.2151
Loa Loa (eye worm) hypothetical protein 0.001 0.0216 0.011
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0.0833 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0.0833 0.5
Mycobacterium leprae putative cytochrome p450 0.0013 0.0833 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0.0833 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 1 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.2804 0.6768
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0.0833 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.3746 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0.0833 0.5
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.2804 0.2151
Trichomonas vaginalis DNA helicase recq1, putative 0.002 0.2804 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0.0833 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0.0833 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 1 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.2804 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.2804 0.2151
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.2804 0.2726
Brugia malayi Cytochrome P450 family protein 0.0035 0.7177 0.692
Loa Loa (eye worm) RecQ helicase 0.002 0.2804 0.2726
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.3746 1
Schistosoma mansoni hypothetical protein 0.0013 0.0833 0.0833
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.2804 0.2151
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0.0833 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0.0833 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 1 1
Trypanosoma brucei cytochrome P450, putative 0.0023 0.3746 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0.0833 0.5
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0107 1
Entamoeba histolytica recQ family helicase, putative 0.002 0.2804 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.2804 0.6768
Echinococcus granulosus bloom syndrome protein 0.002 0.2804 0.2151
Leishmania major cytochrome p450-like protein 0.0023 0.3746 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0013 0.0833 0.1995
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.2804 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.3746 0.3678
Loa Loa (eye worm) hypothetical protein 0.001 0.0107 0.000000002293
Loa Loa (eye worm) hypothetical protein 0.002 0.2804 0.2726

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 22 % Antiinflammatory activity in LPS-stimulated human THP1 cells assessed as inhibition of IL6 formation at 1 uM pretreated 30 mins before LPS challenge measured after 24 hrs by ELISA ChEMBL. 20207143
Activity (functional) = 78 % Antiinflammatory activity in LPS-stimulated human THP1 cells assessed as inhibition of TNFalpha formation at 10 uM pretreated 30 mins before LPS challenge measured after 24 hrs by ELISA ChEMBL. 20207143
Activity (functional) = 98 % Antiinflammatory activity in LPS-stimulated human THP1 cells assessed as inhibition of IL6 formation at 10 uM pretreated 30 mins before LPS challenge measured after 24 hrs by ELISA ChEMBL. 20207143

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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