Detailed information for compound 976710

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.474 | Formula: C24H21N2O3PS
  • H donors: 2 H acceptors: 2 LogP: 4.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COP(=O)(c1ccccc1)c1ccc(cc1)C(=O)Nc1cc(ccc1N)c1cccs1
  • InChi: 1S/C24H21N2O3PS/c1-29-30(28,19-6-3-2-4-7-19)20-12-9-17(10-13-20)24(27)26-22-16-18(11-14-21(22)25)23-8-5-15-31-23/h2-16H,25H2,1H3,(H,26,27)
  • InChiKey: KDDZFAMHBWRFCE-UHFFFAOYSA-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 histone deacetylase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Theileria parva histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium knowlesi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium berghei histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium yoelii histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Babesia bovis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma congolense histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Giardia lamblia Histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC2 Get druggable targets OG5_126742 All targets in OG5_126742
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium vivax histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi histone deacetylase 1 (HD1) Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium parvum RPD3/HD1 histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi histone deacetylase 3 (HD3) Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi Histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium falciparum histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC3 Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742

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
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.016 0.0561 0.0699
Echinococcus multilocularis xaa Pro dipeptidase 0.016 0.0561 0.0561
Trypanosoma brucei Metallopeptidase family M24, putative 0.016 0.0561 0.0561
Trypanosoma brucei methionine aminopeptidase 2, putative 0.016 0.0561 0.0561
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Chlamydia trachomatis methionine aminopeptidase 0.1267 0.8025 1
Loa Loa (eye worm) DNA-binding protein 0.016 0.0561 0.0561
Echinococcus multilocularis xaa pro aminopeptidase 0.016 0.0561 0.0561
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Plasmodium falciparum proliferation-associated protein 2g4, putative 0.016 0.0561 0.0561
Echinococcus multilocularis methionine aminopeptidase, type I 0.016 0.0561 0.0561
Toxoplasma gondii peptidase D, putative 0.016 0.0561 0.0561
Echinococcus granulosus Proliferation associated protein 2G4 0.016 0.0561 0.0561
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.016 0.0561 0.0699
Plasmodium falciparum aminopeptidase P 0.016 0.0561 0.0561
Brugia malayi metallopeptidase family M24 containing protein 0.016 0.0561 0.0561
Giardia lamblia Methionine aminopeptidase 0.016 0.0561 1
Toxoplasma gondii proliferation-associated protein 2G4, putative 0.016 0.0561 0.0561
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Plasmodium falciparum HP12 protein homolog, putative 0.0293 0.1457 0.1457
Brugia malayi metallopeptidase family M24 containing protein 0.016 0.0561 0.0561
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.016 0.0561 0.0561
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.1561 1 1
Plasmodium vivax peptidase, putative 0.016 0.0561 0.0561
Echinococcus multilocularis Proliferation associated protein 2G4 0.016 0.0561 0.0561
Leishmania major methionine aminopeptidase 2, putative 0.016 0.0561 0.0561
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Giardia lamblia Xaa-Pro dipeptidase 0.016 0.0561 1
Trypanosoma cruzi hypothetical protein, conserved 0.0293 0.1457 0.1457
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Trypanosoma brucei Xaa-Pro aminopeptidase, putative 0.016 0.0561 0.0561
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.1267 0.8025 1
Echinococcus multilocularis xaa Pro dipeptidase 0.016 0.0561 0.0561
Plasmodium vivax FACT complex subunit SPT16, putative 0.016 0.0561 0.0561
Trypanosoma cruzi Metallopeptidase family M24, putative 0.016 0.0561 0.0561
Leishmania major hypothetical protein, conserved 0.0293 0.1457 0.1457
Loa Loa (eye worm) hypothetical protein 0.016 0.0561 0.0561
Toxoplasma gondii methionine aminopeptidase 0.1267 0.8025 0.8025
Loa Loa (eye worm) methionine aminopeptidase type I 0.1561 1 1
Trypanosoma cruzi Metallopeptidase family M24, putative 0.016 0.0561 0.0561
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Echinococcus granulosus FACT complex subunit SPT16 0.016 0.0561 0.0561
Toxoplasma gondii hypothetical protein 0.0293 0.1457 0.1457
Trypanosoma cruzi aminopeptidase P1, putative 0.016 0.0561 0.0561
Leishmania major transcription factor-like protein 0.016 0.0561 0.0561
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.016 0.0561 0.0561
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.016 0.0561 0.0699
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Trypanosoma cruzi aminopeptidase P, putative 0.016 0.0561 0.0561
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1561 1 1
Toxoplasma gondii methionine aminopeptidase 0.1561 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.1267 0.8025 1
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Schistosoma mansoni peptidase 0.016 0.0561 0.0699
Echinococcus granulosus xaa Pro dipeptidase 0.016 0.0561 0.0561
Brugia malayi metallopeptidase family M24 containing protein 0.016 0.0561 0.0561
Loa Loa (eye worm) initiation factor 2-associated protein 0.016 0.0561 0.0561
Plasmodium falciparum methionine aminopeptidase 1c, putative 0.016 0.0561 0.0561
Toxoplasma gondii transcriptional elongation factor FACT140 0.016 0.0561 0.0561
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.016 0.0561 1
Treponema pallidum methionine aminopeptidase (map) 0.1267 0.8025 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Loa Loa (eye worm) hypothetical protein 0.016 0.0561 0.0561
Plasmodium falciparum FACT complex subunit SPT16, putative 0.016 0.0561 0.0561
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.1561 1 1
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.016 0.0561 0.0699
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1561 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0293 0.1457 0.1457
Echinococcus granulosus xaa Pro dipeptidase 0.016 0.0561 0.0561
Plasmodium vivax proliferation-associated protein 2g4, putative 0.016 0.0561 0.0561
Plasmodium falciparum methionine aminopeptidase 2 0.016 0.0561 0.0561
Onchocerca volvulus Dipeptidase C homolog 0.016 0.0561 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.016 0.0561 0.0561
Plasmodium vivax methionine aminopeptidase 1a, putative 0.1267 0.8025 0.8025
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.016 0.0561 0.0699
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.016 0.0561 0.0699
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Entamoeba histolytica peptidase, putative 0.016 0.0561 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Giardia lamblia Xaa-Pro dipeptidase 0.016 0.0561 1
Entamoeba histolytica aminopeptidase, putative 0.016 0.0561 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.1267 0.8025 1
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.016 0.0561 0.0561
Entamoeba histolytica methionine aminopeptidase, putative 0.016 0.0561 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.016 0.0561 0.5
Brugia malayi initiation factor 2-associated protein. 0.016 0.0561 0.0561
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.1267 0.8025 0.8025
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.1561 1 1
Echinococcus granulosus xaa pro aminopeptidase 0.016 0.0561 0.0561
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.1561 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1267 0.8025 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.1267 0.8025 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.1267 0.8025 1
Loa Loa (eye worm) hypothetical protein 0.016 0.0561 0.0561
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.1561 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Leishmania major hypothetical protein, conserved 0.016 0.0561 0.0561
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.016 0.0561 0.0561
Toxoplasma gondii creatinase domain-containing protein 0.016 0.0561 0.0561
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1267 0.8025 0.8025
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1267 0.8025 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Plasmodium vivax methionine aminopeptidase 1b, putative 0.1561 1 1
Echinococcus multilocularis FACT complex subunit SPT16 0.016 0.0561 0.0561
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.1267 0.8025 0.8025
Plasmodium vivax methionine aminopeptidase 1c, putative 0.016 0.0561 0.0561
Trypanosoma cruzi hypothetical protein, conserved 0.0293 0.1457 0.1457
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Onchocerca volvulus FACT complex subunit SPT16 homolog 0.016 0.0561 0.5
Onchocerca volvulus 0.016 0.0561 0.5
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.016 0.0561 0.0561
Leishmania major aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24 0.016 0.0561 0.0561
Echinococcus granulosus methionyl aminopeptidase 2 0.016 0.0561 0.0561
Echinococcus multilocularis methionyl aminopeptidase 2 0.016 0.0561 0.0561
Entamoeba histolytica hypothetical protein, conserved 0.016 0.0561 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.016 0.0561 0.0561
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.016 0.0561 0.0699
Trypanosoma cruzi Metallopeptidase family M24/FACT complex subunit (SPT16/CDC68)/Histone chaperone Rttp106-like, putative 0.016 0.0561 0.0561
Plasmodium vivax hypothetical protein, conserved 0.0293 0.1457 0.1457
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1561 1 1
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.016 0.0561 0.0561
Trypanosoma brucei methionine aminopeptidase, putative 0.1561 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.1267 0.8025 1
Trypanosoma brucei Facilitates chromatin transcription complex subunit spt16 0.016 0.0561 0.0561
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.016 0.0561 1
Mycobacterium ulcerans methionine aminopeptidase 0.1267 0.8025 1
Echinococcus granulosus methionine aminopeptidase type I 0.016 0.0561 0.0561

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 12 uM.hr AUC in mouse at 150 mg/kg, po ChEMBL. 19268585
Cmax (ADMET) = 11 uM Cmax in mouse at 150 mg/kg, po ChEMBL. 19268585
GI50 (functional) = 0.38 uM Antiproliferative activity against human HCT116 cells after 72 hrs ChEMBL. 19268585
IC50 (binding) = 29 nM Inhibition of HDAC1 ChEMBL. 19268585

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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