Detailed information for compound 1776117

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.518 | Formula: C27H23N7O
  • H donors: 0 H acceptors: 4 LogP: 5.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Cn1nnc(c1)CO/N=C/c1c(nc2n1cccc2C)c1ccc(cc1)C
  • InChi: 1S/C27H23N7O/c1-19-5-11-23(12-6-19)26-25(34-13-3-4-20(2)27(34)30-26)15-29-35-18-24-17-33(32-31-24)16-22-9-7-21(14-28)8-10-22/h3-13,15,17H,16,18H2,1-2H3/b29-15+
  • InChiKey: MIKCXBJZVVWRLU-WKULSOCRSA-N  

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 multilocularis multidrug resistance protein 1 0.0172 0.4596 0.3608
Trichomonas vaginalis abcb9, putative 0.0172 0.4596 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.035 1 1
Toxoplasma gondii ATP-binding cassette sub-family B member 5 0.0105 0.2581 0.2581
Echinococcus multilocularis multidrug resistance protein 1 0.0172 0.4596 0.3608
Echinococcus granulosus multidrug resistance protein 1 0.0172 0.4596 0.3608
Loa Loa (eye worm) hypothetical protein 0.0167 0.445 0.4225
Echinococcus granulosus multidrug resistance protein 1 0.0172 0.4596 0.3608
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0105 0.2581 1
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0101 0.2435 0.2128
Entamoeba histolytica P-glycoprotein-2 0.0172 0.4596 0.2857
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0105 0.2581 0.228
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.035 1 1
Schistosoma mansoni ABC transporter 0.009 0.211 0.179
Trypanosoma brucei multidrug resistance-associated protein, putative 0.035 1 1
Trichomonas vaginalis taga, putative 0.0172 0.4596 1
Brugia malayi ABC transporter transmembrane region family protein 0.0105 0.2581 0.228
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0172 0.4596 1
Trypanosoma brucei ABC transporter, putative 0.0105 0.2579 0.2579
Loa Loa (eye worm) hypothetical protein 0.0105 0.2581 0.228
Brugia malayi ABC transporter 0.0101 0.2435 0.2128
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0105 0.2581 0.2581
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0172 0.4596 0.3608
Entamoeba histolytica P-glycoprotein-1 0.0172 0.4596 0.2857
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.035 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0172 0.4596 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.035 1 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0167 0.445 0.3435
Entamoeba histolytica P-glyco protein 6, putative 0.0172 0.4596 0.2857
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0105 0.2581 0.2581
Entamoeba histolytica P-glycoprotein-2 0.0172 0.4596 0.2857
Schistosoma mansoni smdr2 0.0172 0.4596 0.4377
Trypanosoma cruzi multidrug resistance protein E, putative 0.035 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0105 0.2581 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0172 0.4596 0.3608
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0105 0.2581 1
Entamoeba histolytica P-glycoprotein 6, putative 0.0105 0.2581 0.0193
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0105 0.2581 1
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.0105 0.2581 0.2581
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.0105 0.2581 0.2581
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.0105 0.2581 0.2581
Schistosoma mansoni multidrug resistance protein 0.035 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0172 0.4596 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.035 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.035 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0855 0.0484
Plasmodium falciparum ABC transporter B family member 3, putative 0.0105 0.2581 0.0014
Entamoeba histolytica multidrug resistance protein, putative 0.035 1 1
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0105 0.2579 0.2579
Plasmodium vivax multidrug resistance protein 1, putative 0.0172 0.4596 1
Schistosoma mansoni multidrug resistance protein 0.0101 0.2435 0.2128
Entamoeba histolytica P-glycoprotein 6, putative 0.0105 0.2581 0.0193
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0172 0.4596 0.3608
Echinococcus multilocularis multidrug resistance associated protein 4 0.0244 0.6804 0.6219
Leishmania major ABC-thiol transporter 0.035 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0345 0.9854 0.9807
Loa Loa (eye worm) hypothetical protein 0.0048 0.0855 0.0484
Echinococcus multilocularis ATP binding cassette sub family B 0.0105 0.2581 0.1225
Brugia malayi ABC transporter transmembrane region family protein 0.0101 0.2435 0.2128
Trypanosoma brucei p-glycoprotein 0.035 1 1
Toxoplasma gondii ABC transporter, putative 0.0105 0.2581 0.2581
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.035 1 1
Plasmodium falciparum multidrug resistance protein 2 0.0105 0.2581 0.0014
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0172 0.4596 1
Entamoeba histolytica ABC transporter, putative 0.0105 0.2579 0.0189
Brugia malayi ABC transporter family protein 0.009 0.211 0.179
Plasmodium vivax multidrug resistance protein 2, putative 0.0105 0.2581 0.0014
Entamoeba histolytica hypothetical protein 0.035 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0172 0.4596 0.3608
Brugia malayi ABC transporter family protein 0.0105 0.2581 0.228
Entamoeba histolytica P-glycoprotein-2, putative 0.0172 0.4596 0.2857
Schistosoma mansoni multidrug resistance protein 0.035 1 1
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0172 0.4596 1
Trichomonas vaginalis ABC transporter, putative 0.0172 0.4596 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0172 0.4596 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.035 1 1
Echinococcus granulosus multidrug resistance associated protein 4 0.0244 0.6804 0.6219
Echinococcus granulosus multidrug resistance associated protein 7 0.035 1 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0172 0.4596 0.4377
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.0105 0.2579 0.2579
Echinococcus granulosus ATP binding cassette sub family G 0.0105 0.2579 0.1221
Loa Loa (eye worm) multidrug resistance protein 3 0.0172 0.4596 0.4377
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0105 0.2581 0.2581
Plasmodium vivax ABC transporter B family member 6, putative 0.0105 0.2581 0.0014
Plasmodium falciparum ABC transporter B family member 7, putative 0.0105 0.2581 0.0014
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0172 0.4596 0.4596
Plasmodium falciparum ABC transporter B family member 4, putative 0.0105 0.2581 0.0014
Plasmodium vivax ABC transporter B family member 4, putative 0.0105 0.2581 0.0014
Brugia malayi multidrug resistance protein 3 0.0172 0.4596 0.4377
Echinococcus granulosus ATP binding cassette sub family G 0.0105 0.2579 0.1221
Brugia malayi ABC transporter family protein 0.0105 0.2581 0.228
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0105 0.2581 0.3395
Giardia lamblia Multidrug resistance-associated protein 1 0.035 1 1
Plasmodium falciparum multidrug resistance protein 1 0.0172 0.4596 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0172 0.4596 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0172 0.4596 1
Echinococcus multilocularis 0.0105 0.2581 0.1225
Plasmodium vivax ABC transporter B family member 3, putative 0.0105 0.2581 0.0014
Schistosoma mansoni multidrug resistance protein 0.0172 0.4596 0.4377
Leishmania major pentamidine resistance protein 1 0.035 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0172 0.4596 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.035 1 1
Leishmania major p-glycoprotein 0.0172 0.4596 0.4596
Echinococcus multilocularis ATP binding cassette sub family G 0.0105 0.2579 0.1221
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0172 0.4596 0.3608
Plasmodium vivax multidrug resistance-associated protein 2, putative 0.0105 0.2581 0.0014
Entamoeba histolytica ATP-binding cassette protein, putative 0.035 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.0101 0.2435 0.1052
Echinococcus multilocularis ATP binding cassette sub family G 0.0105 0.2579 0.1221
Trypanosoma cruzi ABC transporter, putative 0.0105 0.2579 0.2579
Trichomonas vaginalis abcb9, putative 0.0172 0.4596 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0172 0.4596 0.3608
Brugia malayi P-glycoprotein-like protein 0.0105 0.2581 0.228
Entamoeba histolytica ATP-binding cassette protein, putative 0.035 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0172 0.4596 0.3608
Trypanosoma cruzi hypothetical protein 0.0244 0.6804 0.6804
Giardia lamblia Hypothetical protein 0.0101 0.2435 0.0004
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0172 0.4596 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.035 1 1
Brugia malayi multidrug resistance related protein 1 0.035 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0172 0.4596 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0172 0.4596 0.4596
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0105 0.2581 0.2581
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0101 0.2435 0.2915
Giardia lamblia ABC transporter, putative 0.035 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0105 0.2581 0.2581
Giardia lamblia Multidrug resistance-associated protein Mrp2 0.0101 0.2435 0.0004
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0105 0.2581 0.228
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0172 0.4596 1
Echinococcus granulosus multidrug resistance associated protein 1 0.035 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0172 0.4596 1
Echinococcus multilocularis ATP binding cassette sub family G 0.0105 0.2579 0.1221
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0172 0.4596 0.5
Trichomonas vaginalis ABC transporter, putative 0.0172 0.4596 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0172 0.4596 1
Schistosoma mansoni multidrug resistance protein 0.035 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.035 1 1
Trichomonas vaginalis ABC transporter, putative 0.0172 0.4596 1
Schistosoma mansoni multidrug resistance protein 0.0172 0.4596 0.4377
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0101 0.2435 0.2915
Loa Loa (eye worm) ABC transporter 0.009 0.211 0.179
Toxoplasma gondii ABC transporter family protein 0.0105 0.2581 0.2581
Plasmodium falciparum ABC transporter B family member 6, putative 0.0105 0.2581 0.0014
Brugia malayi hypothetical protein 0.0105 0.2581 0.228
Loa Loa (eye worm) ABC transporter 0.0105 0.2581 0.228
Brugia malayi ABC transporter family protein 0.0172 0.4596 0.4377
Echinococcus multilocularis ATP binding cassette sub family B 0.0105 0.2581 0.1225
Schistosoma mansoni multidrug resistance protein 0.0172 0.4596 0.4377
Trypanosoma brucei ATP-binding cassette protein, putative 0.0105 0.2579 0.2579
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0172 0.4596 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0172 0.4596 1
Trichomonas vaginalis ABC transporter, putative 0.0172 0.4596 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0105 0.2581 0.1225
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0105 0.2581 0.5
Plasmodium vivax ABC transporter B family member 7, putative 0.0105 0.2581 0.0014
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0172 0.4596 0.4596
Loa Loa (eye worm) ABC transporter 0.0105 0.2581 0.228
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0105 0.2581 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0172 0.4596 1
Schistosoma mansoni multidrug resistance protein 0.035 1 1
Trichomonas vaginalis abcb9, putative 0.0172 0.4596 1
Schistosoma mansoni multidrug resistance protein 0.0105 0.2581 0.228
Entamoeba histolytica P-glycoprotein-5 0.0172 0.4596 0.2857
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0101 0.2435 0.2915
Entamoeba histolytica ATP-binding cassette protein, putative 0.035 1 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0105 0.2581 0.5
Loa Loa (eye worm) multidrug resistance-associated protein 0.0249 0.695 0.6826
Brugia malayi ABC transporter 0.0105 0.2581 0.228
Echinococcus granulosus ATP binding cassette sub family B 0.0105 0.2581 0.1225
Loa Loa (eye worm) hypothetical protein 0.0172 0.4596 0.4377
Loa Loa (eye worm) hypothetical protein 0.0345 0.9854 0.9848
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0172 0.4596 1
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.0105 0.2581 0.2581
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0105 0.2579 0.2277
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.0105 0.2579 0.2579
Mycobacterium tuberculosis Probable drugs-transport transmembrane ATP-binding protein ABC transporter 0.0105 0.2581 0.2347
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.0105 0.2581 0.2581
Leishmania major p-glycoprotein e 0.035 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0855 0.0484
Plasmodium falciparum ABC transporter B family member 5, putative 0.0105 0.2581 0.0014
Onchocerca volvulus 0.0172 0.4596 0.5
Giardia lamblia MRP-like ABC transporter 0.035 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0172 0.4596 1
Plasmodium falciparum multidrug resistance-associated protein 1 0.0105 0.2581 0.0014
Mycobacterium tuberculosis Iron-regulated transporter IrtA 0.0105 0.2581 0.2347
Schistosoma mansoni hypothetical protein 0.0085 0.1964 0.1638
Loa Loa (eye worm) hypothetical protein 0.0172 0.4596 0.4377
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.035 1 1
Schistosoma mansoni smdr1 0.0105 0.2581 0.228
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0172 0.4596 1
Echinococcus granulosus ATP binding cassette sub family B 0.0105 0.2581 0.1225
Entamoeba histolytica P-glycoprotein 5, putative 0.0172 0.4596 0.2857
Echinococcus multilocularis ATP binding cassette sub family B 0.0167 0.445 0.3435
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0172 0.4596 1
Echinococcus granulosus multidrug resistance protein 1 0.0172 0.4596 0.3608
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0855 0.0484
Plasmodium vivax ABC transporter B family member 5, putative 0.0105 0.2581 0.0014
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.0105 0.2581 0.2581
Echinococcus granulosus ATP binding cassette sub family G 0.0105 0.2579 0.1221
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.0105 0.2581 0.2581
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0172 0.4596 0.3608
Trypanosoma brucei multidrug resistance protein E 0.035 1 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0105 0.2581 0.1225
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0105 0.2581 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0172 0.4596 1
Entamoeba histolytica ABC transporter, putative 0.035 1 1
Loa Loa (eye worm) ABC transporter 0.0105 0.2581 0.228
Loa Loa (eye worm) hypothetical protein 0.035 1 1
Brugia malayi ABC transporter family protein 0.0105 0.2581 0.228
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0105 0.2581 0.0014
Plasmodium falciparum multidrug resistance-associated protein 2 0.0105 0.2581 0.0014
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0172 0.4596 0.3608
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0105 0.2581 0.5
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0105 0.2579 0.2579
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.2435 0.2915
Loa Loa (eye worm) hypothetical protein 0.0101 0.2435 0.2128
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0172 0.4596 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.035 1 1

Activities

Activity type Activity value Assay description Source Reference
MTC50 (ADMET) = 100 mg kg-1 Neurotoxicity in ip dosed NMRI mouse assessed as dose required to cause minimal motor impairment after 4 hrs by rotarod test ChEMBL. 23623419

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.