Detailed information for compound 1571958

Basic information

Technical information
  • TDR Targets ID: 1571958
  • Name: 2-acetyl-1,1-dimethyl-4,9-dihydro-3H-pyrido[5 ,4-b]indole-3-carboxylic acid
  • MW: 286.326 | Formula: C16H18N2O3
  • H donors: 2 H acceptors: 3 LogP: 1.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1Cc2c3ccccc3[nH]c2C(N1C(=O)C)(C)C
  • InChi: 1S/C16H18N2O3/c1-9(19)18-13(15(20)21)8-11-10-6-4-5-7-12(10)17-14(11)16(18,2)3/h4-7,13,17H,8H2,1-3H3,(H,20,21)
  • InChiKey: JOMSVTQPEFGELV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-acetyl-1,1-dimethyl-4,9-dihydro-3H-$b-carboline-3-carboxylic acid
  • 2-ethanoyl-1,1-dimethyl-4,9-dihydro-3H-pyrido[5,4-b]indole-3-carboxylic acid
  • TimTec1_008385
  • ST5003484
  • NSC298852
  • BAS 00558026
  • 2-Acetyl-1,1-dimethyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

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
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0066 0.1784 0.1784
Brugia malayi beta-lactamase 0.0043 0.0983 0.0983
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2709 0.4858
Mycobacterium ulcerans lipase LipD 0.0043 0.0983 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0028 0.0433 0.0776
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0983 0.5
Schistosoma mansoni hypothetical protein 0.0028 0.0421 0.0754
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0983 0.5
Schistosoma mansoni rap gtpase-activating protein 0.0028 0.0421 0.0754
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0983 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0028 0.0433 0.0433
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0983 0.0983
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1204 0.1204
Loa Loa (eye worm) hypothetical protein 0.0028 0.0421 0.0421
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.3549 0.3549
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0983 0.1763
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0983 1
Brugia malayi hypothetical protein 0.0028 0.0421 0.0421
Mycobacterium ulcerans beta-lactamase 0.0043 0.0983 0.5
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0028 0.0421 0.0754
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0093 0.275 0.275
Echinococcus granulosus geminin 0.0173 0.5577 0.5577
Schistosoma mansoni serine/threonine protein kinase 0.0028 0.0433 0.0776
Loa Loa (eye worm) hypothetical protein 0.0028 0.0421 0.0421
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0983 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0983 0.0983
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0028 0.0433 0.0433
Schistosoma mansoni protein kinase 0.0066 0.1784 0.3198
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2709 0.4858
Brugia malayi beta-lactamase family protein 0.0043 0.0983 0.0983
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1204 0.1204
Loa Loa (eye worm) hypothetical protein 0.0298 1 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0983 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0983 0.5
Schistosoma mansoni vam6/vps39 related 0.0028 0.0421 0.0754
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.3549 0.3549
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2709 0.2709
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0983 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0983 0.5
Onchocerca volvulus 0.0043 0.0983 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0983 0.5
Echinococcus granulosus protein kinase 0.0066 0.1784 0.1784
Loa Loa (eye worm) hypothetical protein 0.0043 0.0983 0.0983
Loa Loa (eye worm) beta-lactamase 0.0043 0.0983 0.0983
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0028 0.0433 0.0433
Loa Loa (eye worm) hypothetical protein 0.0093 0.275 0.275
Echinococcus granulosus muscleblind protein 0.0298 1 1
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0028 0.0421 0.0421
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0028 0.0433 0.0433
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0028 0.0421 0.0754
Loa Loa (eye worm) hypothetical protein 0.005 0.1204 0.1204
Brugia malayi Temporarily assigned gene name protein 59 0.0028 0.0421 0.0421
Brugia malayi beta-lactamase family protein 0.0043 0.0983 0.0983
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0983 0.0983
Echinococcus multilocularis 0.0066 0.1784 0.1784
Schistosoma mansoni hypothetical protein 0.0173 0.5577 1
Onchocerca volvulus 0.0043 0.0983 1
Schistosoma mansoni protein kinase 0.0028 0.0433 0.0776
Brugia malayi probable protein kinase 0.0094 0.2761 0.2761
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2709 0.2709
Leishmania major hypothetical protein, conserved 0.0043 0.0983 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2709 0.2709
Loa Loa (eye worm) hypothetical protein 0.0043 0.0983 0.0983
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.2709 0.2709
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2709 0.4858
Mycobacterium leprae Probable lipase LipE 0.0043 0.0983 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0983 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0983 0.1763
Loa Loa (eye worm) hypothetical protein 0.0043 0.0983 0.0983
Toxoplasma gondii ABC1 family protein 0.0043 0.0983 0.5
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0028 0.0433 0.0433
Schistosoma mansoni protein kinase 0.0094 0.2761 0.4952
Loa Loa (eye worm) hypothetical protein 0.0028 0.0421 0.0421
Schistosoma mansoni hypothetical protein 0.0173 0.5577 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0983 0.0983
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0028 0.0433 0.0433
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2709 0.2709
Echinococcus granulosus Vam6:Vps39 protein 0.0028 0.0421 0.0421
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1204 0.1204
Schistosoma mansoni hypothetical protein 0.0034 0.0647 0.1159
Echinococcus multilocularis muscleblind protein 0.0298 1 1
Trichomonas vaginalis esterase, putative 0.0043 0.0983 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0647 0.0647
Loa Loa (eye worm) hypothetical protein 0.0043 0.0983 0.0983
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0983 0.5
Loa Loa (eye worm) hypothetical protein 0.0298 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9284 1
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0028 0.0421 0.0421
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.2709 0.2709
Brugia malayi Protein kinase domain containing protein 0.0028 0.0433 0.0433
Mycobacterium ulcerans hypothetical protein 0.0043 0.0983 0.5
Brugia malayi MH2 domain containing protein 0.0116 0.3549 0.3549
Onchocerca volvulus 0.0043 0.0983 1
Echinococcus multilocularis geminin 0.0173 0.5577 0.5577
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0983 0.0983
Loa Loa (eye worm) hypothetical protein 0.0043 0.0983 0.0983
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0028 0.0433 0.0433
Loa Loa (eye worm) hypothetical protein 0.0034 0.0647 0.0647
Echinococcus multilocularis muscleblind protein 1 0.0298 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.9285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.3323 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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