Detailed information for compound 369909

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.404 | Formula: C25H24Cl2N6O
  • H donors: 1 H acceptors: 3 LogP: 6.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(cc1)Nc1ncc2c(n1)n1CCC(=O)n1c(c2)c1c(Cl)cccc1Cl)CC
  • InChi: 1S/C25H24Cl2N6O/c1-3-31(4-2)18-10-8-17(9-11-18)29-25-28-15-16-14-21(23-19(26)6-5-7-20(23)27)33-22(34)12-13-32(33)24(16)30-25/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,28,29,30)
  • InChiKey: ACCAOVNGJCUABU-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 LCK proto-oncogene, Src family tyrosine kinase 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
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0649 0.1445
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0063 0.1646 0.3666
Trypanosoma cruzi aminopeptidase P, putative 0.0021 0.015 0.0333
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 0.5012 0.4944
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0.015 0.0017
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.112 0.1135
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0063 0.1646 0.3666
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0397 0.0884
Brugia malayi Glycosyl hydrolases family 31 protein 0.0159 0.5012 0.562
Plasmodium vivax proliferation-associated protein 2g4, putative 0.0021 0.015 0.0333
Toxoplasma gondii transcriptional elongation factor FACT140 0.0021 0.015 0.0333
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0021 0.015 0.0333
Echinococcus granulosus importin subunit beta 1 0.0028 0.0397 0.0266
Plasmodium falciparum aminopeptidase P 0.0021 0.015 0.0333
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0649 0.1445
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0021 0.015 0.0333
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0021 0.015 0.0015
Mycobacterium ulcerans methionine aminopeptidase 0.0047 0.105 0.1039
Trypanosoma brucei Metallopeptidase family M24, putative 0.0021 0.015 0.0333
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0979 0.0856
Toxoplasma gondii peptidase D, putative 0.0021 0.015 0.0333
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0021 0.015 0.0015
Schistosoma mansoni alpha glucosidase 0.0035 0.0649 0.0521
Plasmodium falciparum importin beta, putative 0.0028 0.0397 0.0884
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0209 0.0086
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0135 0.03
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0979 0.0856
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.03 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0144 0.449 0.5018
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0021 0.015 0.0333
Toxoplasma gondii methionine aminopeptidase 0.0063 0.1646 0.3666
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.0021 0.015 0.0333
Brugia malayi metallopeptidase family M24 containing protein 0.0021 0.015 0.0017
Plasmodium vivax importin-beta 2, putative 0.0028 0.0397 0.0884
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0047 0.105 1
Echinococcus granulosus methionyl aminopeptidase 2 0.0144 0.449 0.4414
Trypanosoma brucei glucosidase, putative 0.0035 0.0649 0.1445
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0047 0.105 0.0928
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0047 0.105 0.2339
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0047 0.105 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0979 0.0856
Plasmodium falciparum methionine aminopeptidase 2 0.0144 0.449 1
Trypanosoma brucei methionine aminopeptidase, putative 0.0063 0.1646 0.3666
Schistosoma mansoni hypothetical protein 0.0165 0.5237 0.5172
Leishmania major importin beta-1 subunit, putative 0.0023 0.0209 0.0466
Brugia malayi metallopeptidase family M24 containing protein 0.0021 0.015 0.0017
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0159 0.5012 0.4944
Brugia malayi metallopeptidase family M24 containing protein 0.0021 0.015 0.0017
Echinococcus granulosus xaa Pro dipeptidase 0.0021 0.015 0.0015
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0649 0.0521
Echinococcus multilocularis xaa Pro dipeptidase 0.0021 0.015 0.0015
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0063 0.1646 0.3666
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0209 0.0466
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0.015 0.0017
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0209 0.0086
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0649 0.118
Schistosoma mansoni glutaminase 0.0266 0.8814 0.8798
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0979 0.0972
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0979 0.0856
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0063 0.1646 0.3666
Leishmania major transcription factor-like protein 0.0021 0.015 0.0333
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.112 0.1135
Brugia malayi Methionine aminopeptidase protein type I 0.0063 0.1646 0.1741
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0144 0.449 1
Echinococcus multilocularis geminin 0.0165 0.5237 0.5172
Treponema pallidum methionine aminopeptidase (map) 0.0047 0.105 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0649 0.0592
Chlamydia trachomatis methionine aminopeptidase 0.0047 0.105 1
Loa Loa (eye worm) DNA-binding protein 0.0021 0.015 0.0015
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0021 0.015 0.0015
Brugia malayi Importin beta-1 subunit 0.0028 0.0397 0.0302
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0649 0.0592
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0649 0.0592
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0021 0.015 0.0333
Echinococcus multilocularis Proliferation associated protein 2G4 0.0021 0.015 0.0015
Echinococcus granulosus xaa Pro dipeptidase 0.0021 0.015 0.0015
Entamoeba histolytica aminopeptidase, putative 0.0021 0.015 0.0034
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0047 0.105 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0144 0.449 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0.015 0.0017
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0.015 0.0017
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0649 0.0592
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0649 0.0592
Leishmania major aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24 0.0021 0.015 0.0333
Leishmania major hypothetical protein, conserved 0.0021 0.015 0.0333
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0649 0.0592
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0021 0.015 0.0333
Echinococcus granulosus Proliferation associated protein 2G4 0.0021 0.015 0.0015
Schistosoma mansoni importin beta-1 0.0028 0.0397 0.0266
Plasmodium vivax FACT complex subunit SPT16, putative 0.0021 0.015 0.0333
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0979 0.0856
Brugia malayi glutaminase DH11.1 0.0266 0.8814 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0144 0.449 1
Trypanosoma brucei Xaa-Pro aminopeptidase, putative 0.0021 0.015 0.0333
Echinococcus multilocularis FACT complex subunit SPT16 0.0021 0.015 0.0015
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0649 0.118
Schistosoma mansoni hypothetical protein 0.0165 0.5237 0.5172
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0047 0.105 0.0928
Loa Loa (eye worm) hypothetical protein 0.0021 0.015 0.0015
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0144 0.449 0.4414
Schistosoma mansoni hypothetical protein 0.03 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0.015 0.0017
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0.015 0.0017
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0063 0.1646 0.1532
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0144 0.449 1
Trypanosoma cruzi Metallopeptidase family M24, putative 0.0021 0.015 0.0333
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0397 0.0266
Schistosoma mansoni hypothetical protein 0.0033 0.0577 0.0449
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0144 0.449 1
Plasmodium falciparum methionine aminopeptidase 1c, putative 0.0021 0.015 0.0333
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0047 0.105 0.0928
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0021 0.015 0.0015
Entamoeba histolytica peptidase, putative 0.0021 0.015 0.0034
Plasmodium vivax peptidase, putative 0.0021 0.015 0.0333
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0144 0.449 0.5018
Loa Loa (eye worm) hypothetical protein 0.0033 0.0577 0.0449
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0.015 0.0017
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.112 0.0999
Schistosoma mansoni peptidase 0.0021 0.015 0.0015
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0649 0.1445
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0144 0.449 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0.015 0.0017
Giardia lamblia Methionine aminopeptidase 0.0144 0.449 1
Schistosoma mansoni alpha-glucosidase 0.0137 0.4231 0.4153
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0649 0.0592
Brugia malayi RNA, U transporter 1 0.008 0.2227 0.241
Echinococcus granulosus xaa pro aminopeptidase 0.0021 0.015 0.0015
Trichomonas vaginalis glutaminase, putative 0.0266 0.8814 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0135 0.03
Mycobacterium ulcerans glutaminase 0.0266 0.8814 1
Loa Loa (eye worm) methionine aminopeptidase type I 0.0063 0.1646 0.1532
Loa Loa (eye worm) glutaminase 0.0266 0.8814 0.8798
Echinococcus multilocularis xaa pro aminopeptidase 0.0021 0.015 0.0015
Echinococcus multilocularis snurportin 1 0.03 1 1
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0063 0.1646 0.3666
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0209 0.0086
Echinococcus granulosus geminin 0.0165 0.5237 0.5172
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.0021 0.015 0.0333
Echinococcus granulosus methionine aminopeptidase type I 0.0021 0.015 0.0015
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0021 0.015 0.0015
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0021 0.015 0.0015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0979 0.0856
Echinococcus multilocularis xaa Pro dipeptidase 0.0021 0.015 0.0015
Trypanosoma cruzi Metallopeptidase family M24/FACT complex subunit (SPT16/CDC68)/Histone chaperone Rttp106-like, putative 0.0021 0.015 0.0333
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0397 0.0884
Loa Loa (eye worm) hypothetical protein 0.0049 0.112 0.0999
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0135 0.03
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.0021 0.015 0.0017
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0135 0.03
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0397 0.0884
Echinococcus multilocularis methionyl aminopeptidase 2 0.0144 0.449 0.4414
Loa Loa (eye worm) hypothetical protein 0.0021 0.015 0.0015
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0144 0.449 0.5018
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0649 0.1445
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0979 0.0856
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.0021 0.015 0.0034
Leishmania major GTP-binding protein, putative 0.0021 0.0135 0.03
Loa Loa (eye worm) initiation factor 2-associated protein 0.0144 0.449 0.4414
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0.015 0.0017
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0063 0.1646 0.1532
Entamoeba histolytica hypothetical protein, conserved 0.0021 0.015 0.0034
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0649 0.0521
Loa Loa (eye worm) glutaminase 2 0.0266 0.8814 0.8798
Echinococcus granulosus lysosomal alpha glucosidase 0.0159 0.5012 0.4944
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0649 0.0592
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0063 0.1646 0.3666
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0649 0.0521
Echinococcus multilocularis methionine aminopeptidase, type I 0.0021 0.015 0.0015
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0063 0.1646 0.3666
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0021 0.015 0.0333
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0649 0.0592
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0577 0.051
Brugia malayi initiation factor 2-associated protein. 0.0144 0.449 0.5018
Trypanosoma brucei Facilitates chromatin transcription complex subunit spt16 0.0021 0.015 0.0333
Leishmania major methionine aminopeptidase 2, putative 0.0144 0.449 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0021 0.015 0.0333
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0021 0.015 0.0333
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0021 0.015 0.0015
Plasmodium vivax methionine aminopeptidase 1c, putative 0.0021 0.015 0.0333
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0135 0.03
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0047 0.105 0.1039
Entamoeba histolytica hypothetical protein 0.0023 0.0209 0.0171
Echinococcus granulosus FACT complex subunit SPT16 0.0021 0.015 0.0015
Schistosoma mansoni alpha-glucosidase 0.0137 0.4231 0.4153
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0021 0.015 0.0015
Toxoplasma gondii proliferation-associated protein 2G4, putative 0.0021 0.015 0.0333
Loa Loa (eye worm) hypothetical protein 0.0028 0.0397 0.0266
Trypanosoma cruzi aminopeptidase P1, putative 0.0021 0.015 0.0333
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 0.5012 0.4944
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0021 0.015 0.0015
Toxoplasma gondii creatinase domain-containing protein 0.0021 0.015 0.0333
Giardia lamblia Xaa-Pro dipeptidase 0.0021 0.015 0.0034
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0979 0.0856
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0649 0.0592
Plasmodium falciparum proliferation-associated protein 2g4, putative 0.0021 0.015 0.0333
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0047 0.105 0.2339
Giardia lamblia Xaa-Pro dipeptidase 0.0021 0.015 0.0034
Toxoplasma gondii methionine aminopeptidase 0.0047 0.105 0.2339
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0144 0.449 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0135 0.03
Plasmodium falciparum FACT complex subunit SPT16, putative 0.0021 0.015 0.0333
Trypanosoma cruzi Metallopeptidase family M24, putative 0.0021 0.015 0.0333
Loa Loa (eye worm) hypothetical protein 0.0021 0.015 0.0015
Entamoeba histolytica methionine aminopeptidase, putative 0.0144 0.449 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0047 0.105 1
Onchocerca volvulus 0.0092 0.2648 0.5756
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0047 0.105 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0047 0.105 0.2339
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0144 0.449 0.5018

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 43 nM Inhibition of human recombinant Lck in presence of 10 mM ATP ChEMBL. 16757169
IC50 (binding) = 43 nM Inhibition of human recombinant Lck in presence of 10 mM ATP ChEMBL. 16757169
Solubility = 1 ug ml-1 Aqueous solubility of the compound ChEMBL. 16757169

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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