Detailed information for compound 84539

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.017 | Formula: C28H30ClN4O-
  • H donors: 1 H acceptors: 3 LogP: 5.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc2c(c1)CCN(C2)CCC1CCC(CC1)NC(=O)c1ccnc2c1cccc2.[Cl-]
  • InChi: 1S/C28H30N4O.ClH/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27;/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33);1H/p-1/t20?,24-;
  • InChiKey: DKPTUMKZXQOJCX-AVCOGVGZSA-M  


Substructure search Similarity search

Network

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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
Chlamydia trachomatis V-type ATP synthase subunit B 0.0192 0.4736 1
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0192 0.4736 1
Echinococcus granulosus nervana 2 0.0075 0.1239 0.1944
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0075 0.1239 0.0878
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0075 0.1239 0.0878
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0086 0.1555 0.2671
Giardia lamblia Vacuolar ATP synthase subunit B 0.0192 0.4736 1
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0192 0.4736 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0075 0.1239 0.1944
Toxoplasma gondii vacuolar ATP synthase subunit A, putative 0.0059 0.0756 0.0832
Leishmania major ATPase beta subunit, putative 0.0059 0.0756 0.0832
Loa Loa (eye worm) hypothetical protein 0.0075 0.1239 0.0878
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0192 0.4736 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0075 0.1239 0.0878
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.0059 0.0756 0.0376
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0075 0.1239 0.1944
Plasmodium vivax ATP synthase alpha chain, putative 0.0086 0.1555 0.2671
Brugia malayi vacuolar ATP synthase subunit B 0.0192 0.4736 0.4519
Leishmania major vacuolar ATP synthase subunit b, putative 0.0192 0.4736 1
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0086 0.1555 0.5
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0075 0.1239 0.1944
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.0059 0.0756 0.0376
Trypanosoma brucei V-type ATPase, A subunit, putative 0.0059 0.0756 0.0832
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0369 1 1
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0059 0.0756 0.0376
Plasmodium vivax vacuolar ATP synthase catalytic subunit A, putative 0.0059 0.0756 0.0832
Echinococcus multilocularis nervana 2 0.0075 0.1239 0.1944
Loa Loa (eye worm) hypothetical protein 0.0324 0.8667 0.8612
Schistosoma mansoni hypothetical protein 0.0084 0.1502 0.1152
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.0059 0.0756 0.0832
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.0059 0.0756 0.0832
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0192 0.4736 1
Leishmania major vacuolar ATP synthase catalytic subunit A, putative 0.0059 0.0756 0.0832
Loa Loa (eye worm) hypothetical protein 0.0369 1 1
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0192 0.4736 1
Echinococcus multilocularis nervana 2 0.0075 0.1239 0.1944
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0075 0.1239 0.1944
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0086 0.1555 0.1207
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0192 0.4736 1
Entamoeba histolytica V-type ATPase, A subunit, putative 0.0059 0.0756 0.1597
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0059 0.0756 0.0832
Echinococcus granulosus nervana 2 0.0075 0.1239 0.1944
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0086 0.1555 0.2671
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0047 0.0395 0.0835
Echinococcus multilocularis nervana 2 0.0075 0.1239 0.1944
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0192 0.4736 1
Schistosoma mansoni transmemberane protein 0.0075 0.1239 0.0878
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.0059 0.0756 0.0832
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0192 0.4736 0.4519
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0192 0.4736 0.4519
Leishmania major ATPase alpha subunit 0.0052 0.0545 0.0344
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0075 0.1239 0.1944
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.0059 0.0756 0.0832
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0047 0.0395 0.0835
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0075 0.1239 0.1944
Leishmania major ATPase alpha subunit 0.0052 0.0545 0.0344
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0086 0.1555 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0075 0.1239 0.1944
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.0059 0.0756 0.0832
Trichomonas vaginalis ATP synthase beta subunit, putative 0.0059 0.0756 0.1597
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0075 0.1239 0.0878
Loa Loa (eye worm) hypothetical protein 0.0075 0.1239 0.0878
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0086 0.1555 1
Leishmania major ATPase beta subunit, putative 0.0059 0.0756 0.0832
Treponema pallidum V-type ATP synthase subunit B 0.0192 0.4736 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0075 0.1239 0.1944
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0047 0.0395 0.0835
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.0059 0.0756 0.0832
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0086 0.1555 1
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0052 0.0545 0.0344
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.0059 0.0756 0.0832
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0192 0.4736 1
Trypanosoma brucei RNA helicase, putative 0.0084 0.1502 0.2549
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0059 0.0756 0.0832
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0047 0.0395 0.0835
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0086 0.1555 0.5
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0059 0.0756 0.0832
Plasmodium falciparum V-type proton ATPase subunit B 0.0192 0.4736 1
Treponema pallidum V-type ATP synthase subunit B 0.0192 0.4736 1
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0052 0.0545 0.0344
Echinococcus multilocularis nervana 2 0.0075 0.1239 0.1944
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0086 0.1555 0.5
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0059 0.0756 0.0832
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0086 0.1555 1
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.0059 0.0756 0.0832
Echinococcus granulosus nervana 2 0.0075 0.1239 0.1944
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0086 0.1555 0.2671
Plasmodium falciparum V-type proton ATPase catalytic subunit A 0.0059 0.0756 0.0832
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0086 0.1555 0.1207
Loa Loa (eye worm) hypothetical protein 0.0369 1 1
Trichomonas vaginalis ATP synthase, putative 0.0192 0.4736 1
Loa Loa (eye worm) vacuolar H ATPase family member 0.0059 0.0756 0.0376
Trichomonas vaginalis vacuolar proton ATPase subunit A4, putative 0.0047 0.0395 0.0835
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0192 0.4736 1
Echinococcus granulosus nervana 2 0.0075 0.1239 0.1944
Schistosoma mansoni ATP synthase beta subunit 0.0059 0.0756 0.0376

Activities

Activity type Activity value Assay description Source Reference
Clearance (ADMET) = 19 ml min-1 kg-1 Compound was evaluated for Blood clearance in rat ChEMBL. 10794704
F (ADMET) = 43 % Oral bioavailability in rat ChEMBL. 10794704
Log Ki (binding) < 5.2 Binding activity against human 5-hydroxytryptamine 1B receptor ChEMBL. 10794704
Log Ki (binding) = 5.9 Binding activity against human 5-hydroxytryptamine 1D receptor ChEMBL. 10794704
Log Ki (binding) = 6 Binding affinity for human Dopamine receptor D2 expressed in CHO cells ChEMBL. 10794704
Log Ki (binding) = 8 Binding affinity for human Dopamine receptor D3 expressed in CHO cells ChEMBL. 10794704
pKb (functional) = 6.5 Antagonistic activity against CHO cells expressing human Dopamine receptor D2 ChEMBL. 10794704
pKb (functional) = 8.4 Antagonistic activity against CHO cells expressing human Dopamine receptor D3 ChEMBL. 10794704
T1/2 (ADMET) = 2 hr Compound was evaluated for its Half life in rat ChEMBL. 10794704

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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