Detailed information for compound 1185199

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 577.693 | Formula: C27H39N5O7S
  • H donors: 2 H acceptors: 6 LogP: 2.91 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCn1c(=O)n2n(c1=O)[C@@H]1CN(C[C@@]1([C@H](C2)OC(=O)NC1CCCC1)O)S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C27H39N5O7S/c1-3-4-5-8-15-30-25(34)31-17-23(39-24(33)28-20-9-6-7-10-20)27(36)18-29(16-22(27)32(31)26(30)35)40(37,38)21-13-11-19(2)12-14-21/h11-14,20,22-23,36H,3-10,15-18H2,1-2H3,(H,28,33)/t22-,23+,27-/m1/s1
  • InChiKey: CQXQVIWTOCYVHJ-QSEAXJEQSA-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
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
Schistosoma mansoni cytochrome P450 0.0007 0.0125 0.0125
Brugia malayi nuclear hormone receptor 0.001 0.0342 0.0342
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0342 0.0352
Brugia malayi MH1 domain containing protein 0.0005 0.0003 0.0003
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0007 0.0125 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.2416 1
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.032 0.032
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0342 0.0352
Schistosoma mansoni smad1 5 8 and 0.001 0.0314 0.0314
Schistosoma mansoni coup transcription factor 0.001 0.0342 0.0342
Loa Loa (eye worm) hypothetical protein 0.001 0.0342 0.0342
Schistosoma mansoni smad 0.001 0.0314 0.0314
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.105 0.3636
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0342 0.0342
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0314 0.0314
Echinococcus multilocularis Smad4 0.001 0.0314 0.0314
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0007 0.0125 0.5
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.001 0.0348 0.2412
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0007 0.0125 0.5
Brugia malayi Bloom's syndrome protein homolog 0.002 0.105 0.105
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0342 0.0342
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0342 0.0342
Echinococcus granulosus FTZ F1 alpha 0.001 0.0342 0.0352
Loa Loa (eye worm) cytochrome P450 0.0007 0.0125 0.0125
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0342 0.0342
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0342 0.0342
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0007 0.0125 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0007 0.0125 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.2671 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0314 0.0314
Brugia malayi MH2 domain containing protein 0.001 0.0314 0.0314
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0007 0.0125 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0314 0.0324
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0342 0.0342
Echinococcus multilocularis 0.0007 0.0125 0.0125
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0342 0.0352
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0342 0.0352
Loa Loa (eye worm) nuclear factor I 0.0005 0.0003 0.0003
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0342 0.0342
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0007 0.0125 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0342 0.0342
Loa Loa (eye worm) hypothetical protein 0.001 0.0348 0.0348
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0007 0.0125 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.9709 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0007 0.0125 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0007 0.0125 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0007 0.0125 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0007 0.0125 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0007 0.0125 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.2671 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0348 0.0348
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0007 0.0125 0.5
Echinococcus granulosus smad 0.001 0.0314 0.0324
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.105 0.105
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0342 0.0342
Loa Loa (eye worm) hypothetical protein 0.001 0.0342 0.0342
Loa Loa (eye worm) CYP4Cod1 0.0007 0.0125 0.0125
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.105 0.105
Loa Loa (eye worm) hypothetical protein 0.001 0.0342 0.0342
Schistosoma mansoni thyroid hormone receptor 0.001 0.0342 0.0342
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0007 0.0125 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.105 0.3636
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.105 0.105
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0342 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.2671 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0342 0.0342
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0342 0.0352
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0342 0.0342
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.105 0.1082
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0342 0.5
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.001 0.0348 0.2412
Loa Loa (eye worm) hypothetical protein 0.002 0.105 0.105
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0342 0.0342
Brugia malayi Cytochrome P450 family protein 0.0007 0.0125 0.0125
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0342 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0342 0.0342
Loa Loa (eye worm) hypothetical protein 0.001 0.0342 0.0342
Schistosoma mansoni hypothetical protein 0.0007 0.0125 0.0125
Schistosoma mansoni Smad4 0.001 0.0314 0.0314
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0007 0.0125 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0007 0.0125 0.5
Echinococcus multilocularis bloom syndrome protein 0.002 0.105 0.105
Brugia malayi Cytochrome P450 family protein 0.0007 0.0125 0.0125
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0342 0.0342
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.105 0.105
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0342 0.0342
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0342 0.0342
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0342 0.0342
Schistosoma mansoni nuclear hormone receptor 0.001 0.0342 0.0342
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0342 0.0342
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0348 0.0348
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0314 0.0314
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0007 0.0125 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0342 0.0342
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0342 0.0342
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0007 0.0125 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0342 0.0342
Brugia malayi Cytochrome P450 family protein 0.0046 0.2858 0.2858
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0007 0.0125 0.5
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0342 0.0342
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0007 0.0125 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0007 0.0125 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0007 0.0125 0.5
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0348 0.0118
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0007 0.0125 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0342 0.0342
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.105 1
Echinococcus granulosus Smad4 0.001 0.0314 0.0324
Brugia malayi Cytochrome P450 family protein 0.0007 0.0125 0.0125
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.105 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0007 0.0125 0.5
Brugia malayi steroid hormone receptor 0.001 0.0342 0.0342
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.2858 0.2858
Loa Loa (eye worm) cytochrome P450 family protein 0.0007 0.0125 0.0125
Brugia malayi MH1 domain containing protein 0.001 0.0314 0.0314
Brugia malayi cytochrome P450 0.0007 0.0125 0.0125
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.2416 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0342 0.0352
Loa Loa (eye worm) hypothetical protein 0.001 0.0342 0.0342
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0342 0.0342
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0342 0.0342
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0342 0.0342
Brugia malayi MH1 domain containing protein 0.001 0.0314 0.0314
Loa Loa (eye worm) Smad1 0.001 0.0314 0.0314
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0342 0.0342
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.105 1
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0342 0.0342
Mycobacterium leprae Conserved hypothetical protein 0.0007 0.0125 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0007 0.0125 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0342 0.0342
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0314 0.0324
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.2671 1
Schistosoma mansoni DNA helicase recq1 0.002 0.105 0.105
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0314 0.0314
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0007 0.0125 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0007 0.0125 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.032 0.0768
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0342 0.0342
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0342 0.0342
Schistosoma mansoni DNA helicase recq5 0.002 0.105 0.105
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0007 0.0125 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0007 0.0125 0.5
Loa Loa (eye worm) hypothetical protein 0.0005 0.0003 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0342 0.0342
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0342 0.0342
Brugia malayi nuclear receptor NHR-88 0.001 0.0342 0.0342
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0342 0.0342
Echinococcus multilocularis smad 0.001 0.0314 0.0314
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.9846 0.9846
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0342 0.0342
Brugia malayi ecdysteroid receptor 0.001 0.0342 0.0342
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0007 0.0125 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0007 0.0125 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0342 0.0342
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.105 0.105
Mycobacterium leprae putative cytochrome p450 0.0007 0.0125 0.5
Loa Loa (eye worm) RecQ helicase 0.002 0.105 0.105
Schistosoma mansoni smad1 5 8 and 0.001 0.0314 0.0314
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0007 0.0125 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0342 0.0342
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0342 0.0342
Echinococcus granulosus cytochrome P450 2K1 0.0007 0.0125 0.0128
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0007 0.0125 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0007 0.0125 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0342 0.0352
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0007 0.0125 0.5
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0348 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0007 0.0125 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0007 0.0125 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0342 0.0342
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.2671 0.2751
Entamoeba histolytica recQ family helicase, putative 0.002 0.105 0.3483
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.105 0.1082
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0342 0.0342
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0342 0.0342
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.2416 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.2671 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0007 0.0125 0.5
Schistosoma mansoni thyroid hormone receptor 0.001 0.0342 0.0342
Entamoeba histolytica recQ family DNA helicase 0.001 0.0348 0.0133
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0007 0.0125 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0314 0.0314
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0314 0.0314
Brugia malayi MH1 domain containing protein 0.0005 0.0003 0.0003
Onchocerca volvulus 0.001 0.0342 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0007 0.0125 0.5
Brugia malayi Smad1 0.001 0.0314 0.0314
Echinococcus granulosus bloom syndrome protein 0.002 0.105 0.1082
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0342 0.0342
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0342 0.0342
Brugia malayi MH2 domain containing protein 0.0144 0.9846 0.9846
Loa Loa (eye worm) cytochrome P450 family protein 0.0007 0.0125 0.0125
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0342 0.0342
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0348 0.0877
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0342 0.0342
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.9846 0.9846
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0342 0.0352
Brugia malayi MH2 domain containing protein 0.001 0.0314 0.0314

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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (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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