Detailed information for compound 1587197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.423 | Formula: C23H21FN2O2
  • H donors: 0 H acceptors: 1 LogP: 5.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1nc2n(c1Cc1cccc(c1)F)cc(cc2)C
  • InChi: 1S/C23H21FN2O2/c1-15-7-10-22-25-23(17-8-9-20(27-2)21(13-17)28-3)19(26(22)14-15)12-16-5-4-6-18(24)11-16/h4-11,13-14H,12H2,1-3H3
  • InChiKey: FWVVJTMRJOVXGB-UHFFFAOYSA-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
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.1067 1
Brugia malayi Cytochrome P450 family protein 0.0056 0.3577 0.3577
Brugia malayi Cytochrome P450 family protein 0.0056 0.3577 0.3577
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0056 0.3577 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0056 0.3577 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0056 0.3577 1
Brugia malayi MH2 domain containing protein 0.001 0.0228 0.0228
Trypanosoma brucei cytochrome P450, putative 0.0056 0.3577 1
Schistosoma mansoni multidrug resistance protein 0.0021 0.1067 0.2984
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0021 0.1067 0.2984
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0056 0.3577 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.1067 1
Echinococcus multilocularis multidrug resistance protein 1 0.0015 0.0598 0.1673
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0021 0.1067 0.2984
Trichomonas vaginalis ABC transporter, putative 0.0021 0.1067 1
Entamoeba histolytica P-glycoprotein-2 0.0021 0.1067 1
Leishmania major cytochrome p450-like protein 0.0056 0.3577 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0056 0.3577 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0021 0.1067 1
Trichomonas vaginalis abcb9, putative 0.0021 0.1067 1
Schistosoma mansoni smad 0.001 0.0228 0.0639
Echinococcus multilocularis 0.0056 0.3577 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0228 0.0639
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0056 0.3577 1
Brugia malayi MH1 domain containing protein 0.001 0.0228 0.0228
Trypanosoma cruzi cytochrome P450, putative 0.0056 0.3577 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0007 0 0.5
Schistosoma mansoni Smad4 0.001 0.0228 0.0639
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0056 0.3577 1
Loa Loa (eye worm) cytochrome P450 0.0056 0.3577 0.3577
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0007 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.0021 0.1067 1
Echinococcus multilocularis multidrug resistance protein 1 0.0021 0.1067 0.2984
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.1067 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0056 0.3577 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0228 0.0639
Echinococcus granulosus multidrug resistance protein 1 0.0021 0.1067 0.2984
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.1067 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0056 0.3577 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0056 0.3577 1
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0228 0.0228
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.3577 0.3577
Loa Loa (eye worm) CYP4Cod1 0.0056 0.3577 0.3577
Trichomonas vaginalis abcb9, putative 0.0021 0.1067 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.1067 1
Schistosoma mansoni hypothetical protein 0.0056 0.3577 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.1067 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0056 0.3577 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0056 0.3577 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0056 0.3577 1
Echinococcus multilocularis Smad4 0.001 0.0228 0.0639
Brugia malayi MH2 domain containing protein 0.001 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.0021 0.1067 0.1067
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.1067 0.2984
Entamoeba histolytica P-glycoprotein 5, putative 0.0021 0.1067 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0056 0.3577 1
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0228 0.0228
Brugia malayi MH1 domain containing protein 0.001 0.0228 0.0228
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0056 0.3577 1
Plasmodium falciparum multidrug resistance protein 1 0.0021 0.1067 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0021 0.1067 0.2984
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.1067 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0056 0.3577 1
Brugia malayi Smad1 0.001 0.0228 0.0228
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0056 0.3577 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.1067 1
Entamoeba histolytica P-glycoprotein-5 0.0021 0.1067 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0056 0.3577 1
Echinococcus granulosus multidrug resistance protein 1 0.0021 0.1067 0.2984
Brugia malayi ABC transporter family protein 0.0021 0.1067 0.1067
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0021 0.1067 0.2984
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0056 0.3577 1
Mycobacterium leprae Conserved hypothetical protein 0.0056 0.3577 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Schistosoma mansoni smdr2 0.0021 0.1067 0.2984
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0021 0.1067 0.2984
Loa Loa (eye worm) multidrug resistance protein 3 0.0021 0.1067 0.1067
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0056 0.3577 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0056 0.3577 1
Echinococcus multilocularis multidrug resistance protein 1 0.0021 0.1067 0.2984
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0056 0.3577 1
Giardia lamblia ABC transporter, putative 0.0007 0 0.5
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0021 0.105 0.2937
Schistosoma mansoni multidrug resistance protein 0.0021 0.1067 0.2984
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0228 0.0639
Echinococcus granulosus multidrug resistance protein 1 0.0015 0.0598 0.1673
Entamoeba histolytica P-glycoprotein-2, putative 0.0021 0.1067 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0056 0.3577 1
Brugia malayi Cytochrome P450 family protein 0.0056 0.3577 0.3577
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.1067 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.1067 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.1067 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.1067 1
Echinococcus granulosus cytochrome P450 2K1 0.0056 0.3577 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0056 0.3577 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0228 0.0639
Brugia malayi multidrug resistance protein 3 0.0021 0.1067 0.1067
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0056 0.3577 1
Echinococcus granulosus Smad4 0.001 0.0228 0.0639
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0056 0.3577 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0056 0.3577 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.1067 1
Loa Loa (eye worm) Smad1 0.001 0.0228 0.0228
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.3577 0.3577
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.1067 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0021 0.1067 0.2984
Echinococcus granulosus multidrug resistance protein 1 0.0021 0.1067 0.2984
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.1067 1
Schistosoma mansoni cytochrome P450 0.0056 0.3577 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0056 0.3577 1
Trypanosoma cruzi cytochrome P450, putative 0.0056 0.3577 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0056 0.3577 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.3577 0.3577
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0056 0.3577 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0056 0.3577 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.1067 0.2984
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0056 0.3577 1
Echinococcus granulosus multidrug resistance protein 1 0.0015 0.0598 0.1673
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0228 0.0639
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0056 0.3577 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0056 0.3577 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0021 0.105 0.2937
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.1067 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0056 0.3577 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0015 0.0598 0.5606
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0056 0.3577 1
Trichomonas vaginalis taga, putative 0.0021 0.1067 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.1067 0.2984
Trichomonas vaginalis ABC transporter, putative 0.0021 0.1067 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0228 0.0639
Mycobacterium leprae putative cytochrome p450 0.0056 0.3577 1
Entamoeba histolytica P-glyco protein 6, putative 0.0021 0.1067 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.1067 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.1067 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.1067 0.1067
Plasmodium vivax multidrug resistance protein 1, putative 0.0021 0.1067 1
Giardia lamblia MRP-like ABC transporter 0.0007 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0021 0.1067 0.2984
Brugia malayi cytochrome P450 0.0056 0.3577 0.3577
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0021 0.1067 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0007 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0021 0.1067 0.2984
Echinococcus granulosus smad 0.001 0.0228 0.0639
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0021 0.1067 0.1067
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0056 0.3577 1
Entamoeba histolytica P-glycoprotein-2 0.0021 0.1067 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0056 0.3577 1
Trichomonas vaginalis abcb9, putative 0.0021 0.1067 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.1067 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0056 0.3577 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0056 0.3577 1
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0007 0 0.5
Echinococcus multilocularis smad 0.001 0.0228 0.0639
Leishmania major p-glycoprotein 0.0021 0.1067 0.2984
Trichomonas vaginalis ABC transporter, putative 0.0021 0.1067 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.105 0.105
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0056 0.3577 1
Brugia malayi Cytochrome P450 family protein 0.0056 0.3577 0.3577
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.1067 0.2984
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.1067 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0021 0.1067 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0056 0.3577 1
Leishmania major cytochrome p450-like protein 0.0056 0.3577 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0056 0.3577 1
Leishmania major cytochrome p450-like protein 0.0056 0.3577 1
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0056 0.3577 1
Onchocerca volvulus 0.0021 0.1067 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0056 0.3577 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.1067 0.2984
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0056 0.3577 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0228 0.0639
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0228 0.0639
Schistosoma mansoni multidrug resistance protein 0.0021 0.1067 0.2984
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0056 0.3577 1
Entamoeba histolytica P-glycoprotein-1 0.0021 0.1067 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 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) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (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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