Detailed information for compound 1587085

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 659.75 | Formula: C31H41N5O9S
  • H donors: 2 H acceptors: 6 LogP: 3.07 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCn1c(=O)n2n(c1=O)[C@@H]1CN(C[C@@]1([C@H](C2)OC(=O)NCc1ccc(c(c1)OC)OC)O)S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C31H41N5O9S/c1-5-6-7-8-15-34-29(38)35-19-27(45-28(37)32-17-22-11-14-24(43-3)25(16-22)44-4)31(40)20-33(18-26(31)36(35)30(34)39)46(41,42)23-12-9-21(2)10-13-23/h9-14,16,26-27,40H,5-8,15,17-20H2,1-4H3,(H,32,37)/t26-,27+,31-/m1/s1
  • InChiKey: YFNISLMVZQAWSE-FMVCKAMOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Conserved hypothetical protein 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0011 0 0.5
Leishmania major cytochrome p450-like protein 0.0011 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0011 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0011 0 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.1302 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0011 0 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0011 0 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0011 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0011 0 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.1036 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0011 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1302 1
Trypanosoma brucei cytochrome P450, putative 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0011 0 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0011 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0029 0.0184 0.1415
Echinococcus multilocularis microsomal glutathione S transferase 3 0.1036 1 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0011 0 0.5
Leishmania major cytochrome p450-like protein 0.0011 0 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0011 0 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0011 0 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0011 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0011 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0184 0.1415
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0011 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0011 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0011 0 0.5
Toxoplasma gondii MAPEG family protein 0.1036 1 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0011 0 0.5
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.1036 1 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0011 0 0.5
Leishmania major cytochrome p450-like protein 0.0011 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0011 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1302 1
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0011 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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