Detailed information for compound 1783792

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.585 | Formula: C27H25N5OS
  • H donors: 1 H acceptors: 4 LogP: 5.39 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C(c1ccc2c(c1)cnn2Cc1ccccc1)c1ccccc1)(C)C)Nc1nncs1
  • InChi: 1S/C27H25N5OS/c1-27(2,25(33)30-26-31-28-18-34-26)24(20-11-7-4-8-12-20)21-13-14-23-22(15-21)16-29-32(23)17-19-9-5-3-6-10-19/h3-16,18,24H,17H2,1-2H3,(H,30,31,33)
  • InChiKey: JJJXMWVSBHMOBI-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References

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
Leishmania major subtilisin-like serine peptidase 0.0025 0.0136 0.2337
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.0713 0.1964
Plasmodium falciparum subtilisin-like protease 1 0.0025 0.0136 1
Loa Loa (eye worm) proprotein convertase 2 0.0025 0.0136 0.0136
Brugia malayi endoprotease bli-4 precursor 0.0025 0.0136 0.0136
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Loa Loa (eye worm) hypothetical protein 0.0061 0.0584 0.0584
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0025 0.0136 0.0416
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0136 0.0477
Echinococcus granulosus furin 0.0025 0.0136 0.0373
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0181 0.2078 0.572
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Giardia lamblia Alanyl dipeptidyl peptidase 0.0014 0 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0132 0.6539
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0025 0.0136 0.0373
Brugia malayi Fli-1 protein 0.0218 0.253 0.253
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0025 0.0136 1
Onchocerca volvulus 0.0025 0.0136 0.0477
Trypanosoma cruzi subtilisin peptidase 0.0025 0.0136 0.2337
Trypanosoma cruzi hypothetical protein, conserved 0.0014 0.00000001593 0.00000027474
Toxoplasma gondii subtilisin SUB7 0.0025 0.0136 0.2337
Brugia malayi Pre-SET motif family protein 0.0213 0.2473 0.2473
Brugia malayi neuroendocrine convertase 1 precursor 0.0025 0.0136 0.0136
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0136 0.0477
Schistosoma mansoni hypothetical protein 0.0064 0.0614 0.0614
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0136 0.0477
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Trypanosoma cruzi hypothetical protein, conserved 0.0014 0.00000001593 0.00000027474
Plasmodium vivax subtilisin-like protease 1 0.0025 0.0136 0.6727
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.2473 0.2473
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Brugia malayi prolyl oligopeptidase family protein 0.0061 0.058 0.058
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Brugia malayi prolyl oligopeptidase family protein 0.0181 0.2078 0.2078
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0194 0.2238 0.6163
Loa Loa (eye worm) hypothetical protein 0.0194 0.2238 0.2238
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0025 0.0136 0.0416
Brugia malayi celfurPC protein 0.0025 0.0136 0.0136
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0201 0.0555
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0025 0.0136 0.2337
Schistosoma mansoni furin-1 (S08 family) 0.0025 0.0136 0.0136
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0025 0.0136 0.0136
Echinococcus granulosus Dipeptidyl peptidase 9 0.0061 0.058 0.1596
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0025 0.0136 0.0416
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0014 0 0.5
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0025 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0031 0.0201 0.0201
Brugia malayi proprotein convertase 2 0.0025 0.0136 0.0136
Toxoplasma gondii subtilisin SUB10 0.0025 0.0136 0.2337
Brugia malayi hypothetical protein 0.0016 0.0022 0.0022
Mycobacterium leprae Possible secreted protease 0.0025 0.0136 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0132 0.2272
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0187 0.0516
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Plasmodium vivax subtilisin-like serine protease, putative 0.0025 0.0136 0.6727
Echinococcus granulosus membrane bound transcription factor site 1 0.0025 0.0136 0.0373
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.0713 0.0713
Toxoplasma gondii subtilisin SUB9 0.0025 0.0136 0.2337
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0194 0.2238 0.6163
Onchocerca volvulus Cell death protein 3 homolog 0.0064 0.0614 0.2164
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Loa Loa (eye worm) hypothetical protein 0.0025 0.0132 0.0132
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0014 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0181 0.2078 0.2078
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0061 0.058 1
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0025 0.0136 0.0416
Toxoplasma gondii subtilisin SUB4 0.0025 0.0136 0.2337
Plasmodium vivax SET domain protein, putative 0.0031 0.0201 1
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0136 0.0477
Brugia malayi Ets-domain containing protein 0.0072 0.0713 0.0713
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0132 0.2272
Loa Loa (eye worm) endoprotease bli-4 0.0025 0.0136 0.0136
Toxoplasma gondii subtilisin SUB12 0.0025 0.0136 0.2337
Onchocerca volvulus 0.0064 0.0614 0.2164
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0061 0.058 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0201 0.3475
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0025 0.0136 0.0416
Loa Loa (eye worm) hypothetical protein 0.0194 0.2238 0.2238
Trichomonas vaginalis set domain proteins, putative 0.0243 0.2839 1
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0025 0.0136 0.0416
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0025 0.0136 0.0416
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0025 0.0136 0.0136
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0061 0.058 1
Echinococcus multilocularis membrane bound transcription factor site 1 0.0025 0.0136 0.0373
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Trypanosoma brucei subtilisin peptidase 0.0025 0.0136 0.2337
Echinococcus granulosus Furin 1 0.0025 0.0136 0.0373
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Entamoeba histolytica prolyl oligopeptidase family protein 0.0014 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0201 0.0201
Schistosoma mansoni caspase-7 (C14 family) 0.0064 0.0614 0.0614
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0132 0.9721
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0061 0.058 0.058
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0818 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0132 0.2272
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0201 0.0201
Brugia malayi hypothetical protein 0.0064 0.0614 0.0614
Schistosoma mansoni hypothetical protein 0.0194 0.2238 0.2238
Loa Loa (eye worm) hypothetical protein 0.0064 0.0614 0.0614
Plasmodium falciparum subtilisin-like protease 3 0.0025 0.0136 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.0194 0.2238 0.6163
Onchocerca volvulus 0.0031 0.0201 0.071
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0201 0.0201
Echinococcus granulosus inhibitor of apoptosis protein 0.0194 0.2238 0.6163
Echinococcus granulosus apoptotic protease activating factor 1 0.0064 0.0614 0.1691
Schistosoma mansoni inhibitor of apoptosis protein 0.0194 0.2238 0.2238
Leishmania major hypothetical protein, conserved 0.0025 0.0132 0.2272
Loa Loa (eye worm) hypothetical protein 0.0064 0.0614 0.0614
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Brugia malayi hypothetical protein 0.0025 0.0132 0.0132
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0201 0.0201
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0061 0.058 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0201 0.0555
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0061 0.058 1
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.0025 0.0136 0.0136
Toxoplasma gondii subtilisin SUB1 0.0025 0.0136 0.2337
Mycobacterium tuberculosis Probable oxidoreductase 0.0276 0.3255 1
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0025 0.0136 0.2337
Schistosoma mansoni site-1 peptidase (S08 family) 0.0025 0.0136 0.0136
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0025 0.0136 0.2337
Echinococcus multilocularis 0.0025 0.0136 0.0373
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Brugia malayi Ets-domain containing protein 0.0072 0.0713 0.0713
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0136 0.0477
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0201 0.0555
Toxoplasma gondii subtilisin SUB2 0.0025 0.0136 0.2337
Plasmodium falciparum subtilisin-like protease 2 0.0025 0.0136 1
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0025 0.0136 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0064 0.0614 0.1691
Loa Loa (eye worm) hypothetical protein 0.0025 0.0136 0.0136
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0014 0.00000001593 0.00000001593
Entamoeba histolytica hypothetical protein, conserved 0.0014 0 0.5
Brugia malayi Pre-SET motif family protein 0.0031 0.0201 0.0201
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Plasmodium vivax subtilisin-like protease 2, putative 0.0025 0.0136 0.6727
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0181 0.2078 0.572
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0061 0.058 1
Echinococcus granulosus neuroendocrine convertase 2 0.0025 0.0136 0.0373
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0181 0.2078 0.7318
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Onchocerca volvulus Deterin homolog 0.0194 0.2238 0.7885
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.0713 0.1964
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0306 0.3632 1
Echinococcus granulosus caspase 2 0.0064 0.0614 0.1691
Brugia malayi Cell death protein 3 precursor 0.0064 0.0614 0.0614
Schistosoma mansoni gabp alpha 0.0072 0.0713 0.0713
Mycobacterium ulcerans short chain dehydrogenase 0.0276 0.3255 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Giardia lamblia Alanyl dipeptidyl peptidase 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0401 0.0401
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0132 0.2272
Echinococcus multilocularis Furin 1 0.0025 0.0136 0.0373
Schistosoma mansoni ets-related 0.0218 0.253 0.253
Echinococcus multilocularis neuroendocrine convertase 2 0.0025 0.0136 0.0373
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0132 0.9721
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0194 0.2238 0.2238
Loa Loa (eye worm) subtilase 0.0818 1 1
Onchocerca volvulus 0.0243 0.2839 1
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0306 0.3632 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Brugia malayi hypothetical protein 0.0047 0.0401 0.0401
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0025 0.0136 0.2337
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0025 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0025 0.0136 0.0136
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0025 0.0136 0.0373
Schistosoma mansoni site-1 peptidase (S08 family) 0.0025 0.0136 0.0136
Toxoplasma gondii subtilisin SUB8 0.0025 0.0136 0.2337
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0061 0.058 0.1596
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0194 0.2238 0.2238
Entamoeba histolytica prolyl oligopeptidase family protein 0.0014 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Entamoeba histolytica prolyl oligopeptidase family protein 0.0014 0 0.5
Toxoplasma gondii subtilisin SUB6 0.0025 0.0136 0.2337
Loa Loa (eye worm) fli-1 protein 0.0218 0.253 0.253
Loa Loa (eye worm) prolyl oligopeptidase 0.0181 0.2078 0.2078
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0194 0.2238 0.2238
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Onchocerca volvulus 0.0194 0.2238 0.7885
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477
Toxoplasma gondii subtilisin SUB11 0.0025 0.0136 0.2337
Toxoplasma gondii subtilisin SUB5 0.0025 0.0136 0.2337
Echinococcus multilocularis caspase 2 0.0064 0.0614 0.1691
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0025 0.0136 0.0477

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1932 nM Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay ChEMBL. 23953070
Efficacy (binding) = 62 % Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activation by luciferase reporter gene assay relative to dexamethasone ChEMBL. 23953070
Ki (binding) = 14 nM Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay ChEMBL. 23953070

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.