Detailed information for compound 444815

Basic information

Technical information
  • TDR Targets ID: 444815
  • Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[2 -(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dich lorophenyl)ethylamino]-2-oxoethyl]pentanamide
  • MW: 576.346 | Formula: C24H30Cl4N6O2
  • H donors: 4 H acceptors: 2 LogP: 4.16 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NCCC[C@@H](C(=O)N(CC(=O)NCCc1ccc(cc1Cl)Cl)CCc1ccc(cc1Cl)Cl)N
  • InChi: 1S/C24H30Cl4N6O2/c25-17-5-3-15(19(27)12-17)7-10-32-22(35)14-34(11-8-16-4-6-18(26)13-20(16)28)23(36)21(29)2-1-9-33-24(30)31/h3-6,12-13,21H,1-2,7-11,14,29H2,(H,32,35)(H4,30,31,33)/t21-/m0/s1
  • InChiKey: TYIVCKPBPCBXRJ-NRFANRHFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxo-ethyl]-5-guanidino-pentanamide
  • (2S)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-5-guanidinopentanamide
  • (2S)-2-azanyl-5-[bis(azanyl)methylideneamino]-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxo-ethyl]pentanamide
  • (2S)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]-N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-keto-ethyl]-5-guanidino-valeramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor; Grin1/Grin2a Starlite/ChEMBL References
Rattus norvegicus Vanilloid 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate NMDA receptor; Grin1/Grin2a   938 aa 822 aa 23.2 %
Drosophila melanogaster NMDA receptor 2 Glutamate NMDA receptor; Grin1/Grin2a   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate NMDA receptor; Grin1/Grin2a   938 aa 979 aa 23.7 %
Schistosoma mansoni glutamate receptor NMDA Glutamate NMDA receptor; Grin1/Grin2a   938 aa 933 aa 39.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis GPCR, family 2 0.0215 0.1946 0.1946
Brugia malayi Latrophilin receptor protein 2 0.0215 0.1946 0.3073
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0043 0.0043
Schistosoma mansoni kinesin eg-5 0.0139 0.1225 0.141
Loa Loa (eye worm) kinesin-like protein KLP2 0.0139 0.1225 0.1935
Schistosoma mansoni hypothetical protein 0.0215 0.1946 0.224
Echinococcus multilocularis glutamate receptor 2 0.0014 0.0043 0.0043
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.015 0.1332 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0023 0.0132 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0014 0.0043 0.0043
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0215 0.1946 0.1946
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0215 0.1946 0.3073
Schistosoma mansoni protein kinase 0.015 0.1332 0.1533
Entamoeba histolytica casein kinase, putative 0.015 0.1332 1
Schistosoma mansoni glutamate receptor NMDA 0.0014 0.0043 0.005
Brugia malayi Casein kinase II, alpha chain 0.015 0.1332 0.2103
Echinococcus multilocularis kinesin family 1 0.1068 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.068 0.6334 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0014 0.0043 0.0043
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0043 0.0043
Chlamydia trachomatis glutamine binding protein 0.0023 0.0132 0.5
Trichomonas vaginalis CMGC family protein kinase 0.015 0.1332 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.1946 0.3073
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0043 0.0043
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0215 0.1946 0.1946
Trichomonas vaginalis CMGC family protein kinase 0.015 0.1332 0.5
Trichomonas vaginalis CMGC family protein kinase 0.015 0.1332 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0043 0.0043
Echinococcus granulosus casein kinase ii subunit alpha 0.015 0.1332 0.1332
Schistosoma mansoni hypothetical protein 0.0215 0.1946 0.224
Trichomonas vaginalis CMGC family protein kinase 0.015 0.1332 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.0132 0.5
Plasmodium vivax unspecified product 0.015 0.1332 1
Trypanosoma cruzi casein kinase II, putative 0.015 0.1332 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0043 0.0043
Echinococcus multilocularis casein kinase ii subunit alpha 0.015 0.1332 0.1332
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.068 0.6334 1
Leishmania major casein kinase II, putative 0.015 0.1332 0.5
Loa Loa (eye worm) hypothetical protein 0.068 0.6334 1
Entamoeba histolytica protein kinase domain containing protein 0.015 0.1332 1
Trypanosoma brucei Casein kinase II 0.015 0.1332 0.5
Toxoplasma gondii CMGC kinase, CK2 family 0.015 0.1332 1
Echinococcus granulosus glutamate receptor 2 0.0014 0.0043 0.0043
Trichomonas vaginalis CMGC family protein kinase 0.015 0.1332 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.0132 0.5
Loa Loa (eye worm) hypothetical protein 0.0465 0.4303 0.6794
Schistosoma mansoni hypothetical protein 0.0929 0.869 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0043 0.0043
Brugia malayi Calcitonin receptor-like protein seb-1 0.068 0.6334 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0215 0.1946 0.1946
Giardia lamblia Kinase, CMGC CK2 0.015 0.1332 1
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0217 0.0217
Brugia malayi latrophilin 2 splice variant baaae 0.0465 0.4303 0.6794
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0215 0.1946 0.1946
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0.0132 0.5
Schistosoma mansoni hypothetical protein 0.0215 0.1946 0.224
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0217 0.0217
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.015 0.1332 0.2103
Schistosoma mansoni hypothetical protein 0.0465 0.4303 0.4952
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0.0132 0.5
Brugia malayi Kinesin motor domain containing protein 0.0139 0.1225 0.1935
Trichomonas vaginalis CMGC family protein kinase 0.015 0.1332 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0217 0.0217
Loa Loa (eye worm) latrophilin receptor protein 2 0.0215 0.1946 0.3073
Plasmodium falciparum casein kinase 2, alpha subunit 0.015 0.1332 1
Echinococcus granulosus GPCR family 2 0.0215 0.1946 0.1946
Schistosoma mansoni hypothetical protein 0.0215 0.1946 0.224
Trichomonas vaginalis CMGC family protein kinase 0.015 0.1332 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes ChEMBL. 17985859
IC50 (binding) = 0.17 uM Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes ChEMBL. 17985859
IC50 (binding) = 0.8 uM Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes ChEMBL. 17985859
IC50 (binding) = 0.8 uM Blockade of L-glutamate/glycine-activated rat NR1/NR2A NMDA receptor expressed in Xenopus oocytes ChEMBL. 17985859

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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