Detailed information for compound 103384

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.031 | Formula: C23H35ClN8
  • H donors: 0 H acceptors: 2 LogP: 2.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC/C(=N\c1cc(Cl)cc2c1nc(N1CCN(CC1)C)c(n2)N1CCN(CC1)C)/N(C)C
  • InChi: 1S/C23H35ClN8/c1-6-20(28(2)3)25-18-15-17(24)16-19-21(18)27-23(32-13-9-30(5)10-14-32)22(26-19)31-11-7-29(4)8-12-31/h15-16H,6-14H2,1-5H3/b25-20+
  • InChiKey: XJLLYCBIPMSOAH-LKUDQCMESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus geminin 0.036 0.4526 1
Schistosoma mansoni hypothetical protein 0.036 0.4526 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0279 0.3478 1
Schistosoma mansoni hypothetical protein 0.036 0.4526 1
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.1355 0.3895
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0011 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 0.0852 0.1883
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0549 0.158
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.0714 0.2054
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0549 0.0549
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.0297 0.0656
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0297 0.0297
Leishmania major hypothetical protein, conserved 0.0054 0.0556 1
Brugia malayi hypothetical protein 0.0077 0.0852 0.2451
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0096 0.1109 0.3188
Onchocerca volvulus 0.0279 0.3478 1
Entamoeba histolytica hypothetical protein 0.0077 0.0852 1
Echinococcus multilocularis geminin 0.036 0.4526 0.4526
Brugia malayi isocitrate dehydrogenase 0.0034 0.0297 0.0854
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0632 0.8041 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.003 0.0257 0.0738
Trichomonas vaginalis taga, putative 0.0011 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Brugia malayi hypothetical protein 0.0054 0.0556 0.1599
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0297 0.0854
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Brugia malayi Pax transcription factor protein 2 0.0279 0.3478 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.0556 1
Brugia malayi Latrophilin receptor protein 2 0.003 0.0257 0.0738
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0.0556 0.0691
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0297 0.0297
Entamoeba histolytica hypothetical protein 0.0077 0.0852 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.0297 0.0656
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0549 0.1214
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.003 0.0257 0.0567
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.003 0.0257 0.0257
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0549 0.158
Entamoeba histolytica hypothetical protein 0.0077 0.0852 1
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0297 0.0369
Schistosoma mansoni hypothetical protein 0.0024 0.0173 0.0383
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Brugia malayi hypothetical protein 0.0035 0.031 0.0892
Schistosoma mansoni hypothetical protein 0.003 0.0257 0.0567
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.003 0.0257 0.0567
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0549 0.1214
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.003 0.0257 0.0257
Loa Loa (eye worm) latrophilin receptor protein 2 0.003 0.0257 0.0738
Schistosoma mansoni hypothetical protein 0.003 0.0257 0.0567
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0173 0.0173
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.003 0.0257 0.0567
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0549 0.1214
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0549 0.0549
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0096 0.1109 0.3188
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.0297 0.0297
Loa Loa (eye worm) hypothetical protein 0.0066 0.0714 0.2054
Schistosoma mansoni hypothetical protein 0.003 0.0257 0.0567
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.0556 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0297 0.5343
Schistosoma mansoni hypothetical protein 0.0077 0.0852 0.1883
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.0556 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0096 0.1109 0.3188
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0173 0.0383
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.1355 0.3895
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0.0556 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0257 0.0738
Echinococcus granulosus GPCR family 2 0.003 0.0257 0.0567
Loa Loa (eye worm) hypothetical protein 0.0054 0.0556 0.1599
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0297 0.5343
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.1109 0.3188
Trypanosoma brucei PAB1-binding protein , putative 0.0054 0.0556 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.0556 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Echinococcus multilocularis GPCR, family 2 0.003 0.0257 0.0257
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0549 0.1214
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0297 0.0297
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.0297 0.0297
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0297 0.0369
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0549 0.1214
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.0297 1
Entamoeba histolytica hypothetical protein 0.0077 0.0852 1
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0297 0.0854
Brugia malayi MH2 domain containing protein 0.0115 0.1355 0.3895
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0066 0.0714 0.1578
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0077 0.0852 0.1883
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0077 0.0852 0.0852
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0297 0.5343

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) mg kg-1 day-1 Lowest active dose which cured rats with Entamoeba histolytica cecal infection was measured ChEMBL. 7359534
Dose (functional) mg kg-1 day-1 Lowest active dose which cured hamsters with Entamoeba histolytica hepatic infection was measured ChEMBL. 7359534
Dose (functional) NA 0 mg kg-1 day-1 Lowest active dose which cured rats with Entamoeba histolytica cecal infection was measured ChEMBL. 7359534
Dose (functional) ND 0 mg kg-1 day-1 Lowest active dose which cured hamsters with Entamoeba histolytica hepatic infection was measured ChEMBL. 7359534

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.