Detailed information for compound 979712

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.439 | Formula: C19H20N2O2S
  • H donors: 1 H acceptors: 2 LogP: 2.66 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cc(c2c1cc1CCNCCc1c2)S(=O)(=O)c1ccccc1
  • InChi: 1S/C19H20N2O2S/c1-21-13-19(24(22,23)16-5-3-2-4-6-16)17-11-14-7-9-20-10-8-15(14)12-18(17)21/h2-6,11-13,20H,7-10H2,1H3
  • InChiKey: VQWUSTLVSKKFKL-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 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica prolyl oligopeptidase family protein 0.0145 0.0771 0.5
Leishmania major oligopeptidase b 0.0145 0.0771 0.2304
Brugia malayi hypothetical protein 0.0471 0.2552 0.2552
Brugia malayi prolyl oligopeptidase family protein 0.0617 0.3347 0.3347
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0617 0.3347 1
Loa Loa (eye worm) prolyl oligopeptidase 0.1834 1 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0058 0.0058
Trypanosoma brucei oligopeptidase b 0.0145 0.0771 0.2304
Loa Loa (eye worm) hypothetical protein 0.0145 0.0771 0.0771
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0145 0.0771 0.2304
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0145 0.0771 0.2304
Loa Loa (eye worm) hypothetical protein 0.0471 0.2552 0.2552
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0145 0.0771 0.5
Trypanosoma brucei cytochrome P450, putative 0.0015 0.0058 0.0173
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0145 0.0771 0.0771
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0617 0.3347 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.0145 0.0771 0.0771
Trichomonas vaginalis conserved hypothetical protein 0.0145 0.0771 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0145 0.0771 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0617 0.3347 0.3347
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0617 0.3347 1
Echinococcus granulosus prolyl endopeptidase 0.0145 0.0771 0.0771
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0145 0.0771 0.0771
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0145 0.0771 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.0771 0.0771
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0617 0.3347 1
Trypanosoma cruzi hypothetical protein, conserved 0.0145 0.0771 0.2304
Plasmodium falciparum peptidase, putative 0.0145 0.0771 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0145 0.0771 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0145 0.0771 0.2304
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1834 1 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0145 0.0771 0.2304
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1834 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0617 0.3347 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0011 0.0034 0.0034
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0145 0.0771 0.2304
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0145 0.0771 0.0771
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0145 0.0771 1
Toxoplasma gondii hypothetical protein 0.0145 0.0771 0.2304
Entamoeba histolytica prolyl oligopeptidase family protein 0.0145 0.0771 0.5
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0145 0.0771 0.2304
Trypanosoma cruzi oligopeptidase b 0.0145 0.0771 0.2304
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0145 0.0771 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0145 0.0771 0.0771
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0617 0.3347 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0058 0.0058
Echinococcus multilocularis prolyl endopeptidase 0.0145 0.0771 0.0771
Loa Loa (eye worm) prolyl oligopeptidase 0.0145 0.0771 0.0771
Giardia lamblia Alanyl dipeptidyl peptidase 0.0145 0.0771 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0058 0.0173
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0145 0.0771 0.5
Brugia malayi Cytochrome P450 family protein 0.0015 0.0058 0.0058
Brugia malayi prolyl oligopeptidase family protein 0.0145 0.0771 0.0771
Trypanosoma brucei prolyl oligopeptidase, putative 0.0145 0.0771 0.2304
Plasmodium vivax hypothetical protein, conserved 0.0145 0.0771 0.5
Mycobacterium tuberculosis Probable peptidase 0.0145 0.0771 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0617 0.3347 0.3347
Leishmania major cytochrome p450-like protein 0.0015 0.0058 0.0173
Echinococcus granulosus Dipeptidyl peptidase 9 0.0617 0.3347 0.3347
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0145 0.0771 0.5
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0145 0.0771 0.2304
Brugia malayi prolyl oligopeptidase family protein 0.0145 0.0771 0.0771
Trypanosoma cruzi oligopeptidase b 0.0145 0.0771 0.2304
Toxoplasma gondii prolyl endopeptidase 0.0145 0.0771 0.2304
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1834 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0145 0.0771 0.0771
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0058 0.075
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 0.5456 0.5456
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0145 0.0771 0.2304
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0145 0.0771 1
Entamoeba histolytica hypothetical protein, conserved 0.0145 0.0771 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0058 0.0173
Echinococcus granulosus acylamino acid releasing enzyme 0.0145 0.0771 0.0771
Echinococcus granulosus tm gpcr rhodopsin 0.1003 0.5456 0.5456
Trypanosoma brucei prolyl endopeptidase 0.0145 0.0771 0.2304
Loa Loa (eye worm) hypothetical protein 0.0145 0.0771 0.0771
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1834 1 1
Trypanosoma cruzi prolyl endopeptidase 0.0145 0.0771 0.2304
Brugia malayi Cytochrome P450 family protein 0.0015 0.0058 0.0058

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 7.8 uM Inhibition of human CYP3A4 by microtiter plate assays using N-N,diethyl-formamide as substrate ChEMBL. 18793848
IC50 (ADMET) = 13 uM Inhibition of human CYP3A4 by microtiter plate assays using PPR substrate ChEMBL. 18793848
Ki (functional) = 8.7 Antagonist activity at 5HT6 receptor expressed in HeLa cells assessed as 5HT-induced cAMP accumulation by chemiluminescence assay ChEMBL. 18793848

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

1 literature reference was collected for this gene.

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