Detailed information for compound 563536

Basic information

Technical information
  • TDR Targets ID: 563536
  • Name: 4-[(12aS)-3,4,6,7,12,12a-hexahydro-1H-pyrazin o[1,2-b]$b-carbolin-2-yl]-1-(4-fluorophenyl)b utan-1-one
  • MW: 391.481 | Formula: C24H26FN3O
  • H donors: 1 H acceptors: 1 LogP: 3.6 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(=O)CCCN1CCN2[C@H](C1)Cc1c(C2)[nH]c2c1cccc2
  • InChi: 1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2/t19-/m0/s1
  • InChiKey: YCNCIZWAGQTWBI-IBGZPJMESA-N  


Substructure search Similarity search

Network

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Synonyms

  • centbutindole
  • 4-[(12aS)-3,4,6,7,12,12a-hexahydro-1H-pyrazino[4,3-b]$b-carbolin-2-yl]-1-(4-fluorophenyl)butan-1-one
  • 42021-35-2
  • (S)-1-(4-Fluorophenyl)-4-(3,4,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)indol-2(1H)-yl)butan-1-one
  • EINECS 255-630-0
  • Pyrazino(1',2':1,6)pyrido(3,4-b)indole, 1,2,3,4,6,7,12,12a-octahydro-2-(3-(p-fluorobenzoyl)propyl)-, l-

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
Trichomonas vaginalis chromobox protein, putative 0.0077 0.2582 1
Onchocerca volvulus 0.0018 0.0218 0.1332
Leishmania major cathepsin L-like protease 0.0068 0.2251 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.1357 0.5254
Echinococcus granulosus geminin 0.0185 0.6953 0.6953
Trypanosoma cruzi cruzipain precursor, putative 0.0068 0.2251 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0018 0.0218 0.0218
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0218 0.0218
Chlamydia trachomatis dihydroneopterin aldolase 0.0084 0.289 0.5
Onchocerca volvulus 0.0018 0.0218 0.1332
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1993 0.2867
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0018 0.0218 0.0845
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.1552 0.1552
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.1225 0.7484
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0218 0.0314
Brugia malayi Cathepsin L-like precursor 0.0018 0.0218 0.0218
Onchocerca volvulus 0.0018 0.0218 0.1332
Echinococcus multilocularis cysteine protease 0.0018 0.0218 0.0218
Entamoeba histolytica hypothetical protein 0.004 0.1089 1
Echinococcus multilocularis cysteine protease 0.0018 0.0218 0.0218
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0612 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Schistosoma mansoni hypothetical protein 0.0185 0.6953 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0.0218 0.0845
Onchocerca volvulus 0.0053 0.1637 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Echinococcus granulosus chromobox protein 1 0.0077 0.2582 0.2582
Trypanosoma cruzi cysteine peptidase, putative 0.0068 0.2251 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.1089 0.1089
Echinococcus granulosus cathepsin L cysteine proteinase 0.0018 0.0218 0.0218
Echinococcus granulosus cathepsin l1 0.0018 0.0218 0.0218
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0218 0.0314
Onchocerca volvulus 0.0018 0.0218 0.1332
Trichomonas vaginalis chromobox protein, putative 0.0046 0.1357 0.5254
Brugia malayi Cathepsin L-like precursor 0.0018 0.0218 0.0218
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0018 0.0218 0.3566
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1552 0.2233
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Plasmodium falciparum cysteine proteinase falcipain 3 0.0018 0.0218 0.3566
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0612 0.3069
Brugia malayi hypothetical protein 0.0018 0.0216 0.0216
Mycobacterium leprae Probable dihydroneopterin aldolase FolB (DHNA) 0.0253 0.9688 0.5
Schistosoma mansoni hypothetical protein 0.0053 0.1637 0.2355
Onchocerca volvulus 0.0018 0.0218 0.1332
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.1993 0.1993
Mycobacterium tuberculosis Probable dihydroneopterin aldolase FolB (DHNA) 0.0253 0.9688 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0218 0.0218
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.1552 0.1552
Echinococcus granulosus survival motor neuron protein 1 0.0261 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0.0218 0.0845
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0612 0.1936
Trypanosoma cruzi cysteine peptidase, putative 0.0068 0.2251 1
Trypanosoma cruzi cysteine peptidase, putative 0.0068 0.2251 1
Leishmania major cathepsin L-like protease 0.0068 0.2251 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0018 0.0218 0.0218
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1993 0.2867
Onchocerca volvulus Cathepsin F homolog 0.0018 0.0218 0.1332
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.1993 0.8732
Trichomonas vaginalis conserved hypothetical protein 0.003 0.072 0.2789
Schistosoma mansoni hypothetical protein 0.004 0.1089 0.1566
Echinococcus multilocularis chromobox protein 1 0.0077 0.2582 0.2582
Brugia malayi Papain family cysteine protease containing protein 0.0018 0.0218 0.0218
Leishmania major hypothetical protein, conserved 0.0028 0.0612 0.1936
Trichomonas vaginalis chromobox protein, putative 0.0077 0.2582 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Brugia malayi Cathepsin L-like precursor 0.0018 0.0218 0.0218
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1552 0.2233
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0.0218 0.0845
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0018 0.0218 0.0218
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1552 0.1552
Loa Loa (eye worm) cysteine protease 0.0018 0.0218 0.0218
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1552 0.2233
Onchocerca volvulus Cathepsin L homolog 0.0018 0.0218 0.1332
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0.0218 0.0845
Loa Loa (eye worm) ctsf protein 0.0018 0.0218 0.0218
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0018 0.0218 0.0845
Entamoeba histolytica cysteine proteinase, putative 0.0018 0.0218 0.2003
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0612 1
Leishmania major cathepsin L-like protease 0.0068 0.2251 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0218 0.0218
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Onchocerca volvulus 0.0018 0.0218 0.1332
Trypanosoma cruzi major cysteine proteinase, putative 0.0054 0.1661 0.7098
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0.0218 0.0845
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.1993 0.1993
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0218 0.0218
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1552 0.1552
Toxoplasma gondii cathepsin CPL 0.0018 0.0218 0.1094
Echinococcus multilocularis survival motor neuron protein 1 0.0261 1 1
Echinococcus multilocularis geminin 0.0185 0.6953 0.6953
Schistosoma mansoni chromobox protein 0.0077 0.2582 0.3714
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Plasmodium vivax vivapain-2 0.0018 0.0218 0.3566
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Entamoeba histolytica cysteine protease, putative 0.0018 0.0218 0.2003
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0612 0.1936
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0.0218 0.0845
Trichomonas vaginalis conserved hypothetical protein 0.003 0.072 0.2789
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1225 0.4746
Loa Loa (eye worm) hypothetical protein 0.0028 0.0612 0.0612
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.2582 0.2582
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1552 0.1552
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0.0218 0.0845
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.1993 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.1637 0.1637
Echinococcus granulosus chromobox protein 1 0.0077 0.2582 0.2582
Brugia malayi hypothetical protein 0.0028 0.0612 0.0612
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1225 0.4746
Onchocerca volvulus 0.0034 0.0851 0.52
Brugia malayi Heterochromatin protein 1 0.0077 0.2582 0.2582
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Entamoeba histolytica hypothetical protein 0.004 0.1089 1
Loa Loa (eye worm) fibroinase 0.0018 0.0218 0.0218
Plasmodium vivax vivapain-2 0.0018 0.0218 0.3566
Schistosoma mansoni transcription factor LCR-F1 0.004 0.1089 0.1566
Brugia malayi Cathepsin L-like precursor 0.0018 0.0218 0.0218
Onchocerca volvulus Cathepsin L homolog 0.0018 0.0218 0.1332
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0018 0.0218 0.3566
Entamoeba histolytica cysteine proteinase, putative 0.0018 0.0218 0.2003
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1552 0.1552
Schistosoma mansoni hypothetical protein 0.0185 0.6953 1
Entamoeba histolytica hypothetical protein 0.004 0.1089 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0.0218 0.0845
Mycobacterium ulcerans dihydroneopterin aldolase FolB 0.0253 0.9688 1
Brugia malayi chromobox protein homolog 3 0.0043 0.1225 0.1225
Brugia malayi Cathepsin L-like precursor 0.0018 0.0218 0.0218
Echinococcus multilocularis chromobox protein 1 0.0077 0.2582 0.2582
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0.0218 0.0845
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0062 0.2012 0.8824
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0851 0.0851
Onchocerca volvulus 0.0018 0.0218 0.1332
Brugia malayi Cathepsin L-like precursor 0.0018 0.0218 0.0218
Schistosoma mansoni survival motor neuron protein 0.0053 0.1637 0.2355
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.1089 0.1089
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.2251 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0612 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0.0218 0.0845
Entamoeba histolytica hypothetical protein 0.004 0.1089 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0218 0.0218
Schistosoma mansoni chromobox protein 0.0077 0.2582 0.3714
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.1357 0.8286
Loa Loa (eye worm) hypothetical protein 0.0043 0.1225 0.1225
Brugia malayi hypothetical protein 0.004 0.1089 0.1089

Activities

No activities found for this compound.

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.

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