Detailed information for compound 1398012

Basic information

Technical information
  • TDR Targets ID: 1398012
  • Name: 2-(3-chlorophenoxy)-8-cyclopropyl-6-(1-methyl indol-3-yl)pteridin-7-one
  • MW: 443.885 | Formula: C24H18ClN5O2
  • H donors: 0 H acceptors: 3 LogP: 4.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)Oc1ncc2c(n1)n(C1CC1)c(=O)c(n2)c1cn(c2c1cccc2)C
  • InChi: 1S/C24H18ClN5O2/c1-29-13-18(17-7-2-3-8-20(17)29)21-23(31)30(15-9-10-15)22-19(27-21)12-26-24(28-22)32-16-6-4-5-14(25)11-16/h2-8,11-13,15H,9-10H2,1H3
  • InChiKey: VFYSVXJTMNXBBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-chlorophenoxy)-8-cyclopropyl-6-(1-methyl-3-indolyl)-7-pteridinone
  • PCOP-737683
  • NCGC00012163

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.3211 0.5394
Trypanosoma cruzi metacaspase, putative 0.0053 0.3211 1
Giardia lamblia NADPH oxidoreductase, putative 0.0082 0.5392 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0082 0.5392 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.2534 0.3963
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3211 0.5394
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Trypanosoma brucei metacaspase 5, putative 0.0053 0.3211 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.2534 0.3963
Echinococcus granulosus caspase 3 0.0088 0.5871 0.4469
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.3815 0.6669
Schistosoma mansoni caspase-7 (C14 family) 0.0103 0.7057 0.7057
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0053 0.3211 0.368
Giardia lamblia NADPH oxidoreductase, putative 0.0082 0.5392 1
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.2928 0.0528
Trypanosoma cruzi metacaspase, putative 0.0053 0.3211 1
Echinococcus multilocularis caspase 2 0.0103 0.7057 0.6058
Trypanosoma brucei Metacaspase-4 0.0053 0.3211 1
Trypanosoma brucei metacaspase MCA3 0.0053 0.3211 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.3211 0.5394
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0053 0.3211 0.3211
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.3211 0.5394
Plasmodium falciparum metacaspase-like protein 0.0053 0.3211 0.5
Onchocerca volvulus 0.005 0.2928 0.3214
Loa Loa (eye worm) hypothetical protein 0.005 0.2928 0.3214
Giardia lamblia NADPH oxidoreductase, putative 0.0082 0.5392 1
Echinococcus granulosus caspase 2 0.0103 0.7057 0.6058
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.2928 0.0528
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.2534 0.2567
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.3211 0.5394
Echinococcus multilocularis caspase 8 0.0053 0.3211 0.0907
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.7057 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.3211 0.5394
Loa Loa (eye worm) hypothetical protein 0.0045 0.2534 0.2567
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0082 0.5392 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Trypanosoma brucei metacaspase MCA2 0.0053 0.3211 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.3211 0.5
Schistosoma mansoni hypothetical protein 0.0024 0.0972 0.0972
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.2534 0.3963
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3211 0.5394
Loa Loa (eye worm) hypothetical protein 0.0053 0.3211 0.368
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.3211 1
Echinococcus multilocularis caspase 3 0.0088 0.5871 0.4469
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3211 0.5394
Leishmania major metacaspase, putative 0.0053 0.3211 1
Plasmodium vivax metacaspase 1, putative 0.0053 0.3211 0.5
Schistosoma mansoni hypothetical protein 0.005 0.2928 0.2928
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.3211 0.5
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.2534 1
Echinococcus granulosus caspase 8 0.0053 0.3211 0.0907
Brugia malayi hypothetical protein 0.005 0.2928 0.3214
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.3211 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Plasmodium vivax hypothetical protein, conserved 0.0053 0.3211 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3211 0.5394
Trypanosoma cruzi metacaspase, putative 0.0053 0.3211 1
Brugia malayi Cell death protein 3 precursor 0.0103 0.7057 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3211 0.5394
Trypanosoma cruzi metacaspase, putative 0.0053 0.3211 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.3211 0.5394
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.2534 0.2534
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3211 0.5394
Onchocerca volvulus Cell death protein 3 homolog 0.0103 0.7057 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0082 0.5392 1
Trypanosoma brucei metacaspase 0.0053 0.3211 1
Plasmodium falciparum metacaspase 1 0.0053 0.3211 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.3211 0.5394
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.3211 0.5394
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.3211 0.5394
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.5392 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.2534 0.2534
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.3211 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (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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