Detailed information for compound 594062

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.459 | Formula: C22H26FN3O2
  • H donors: 1 H acceptors: 2 LogP: 4.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)OCC1CCCN(C1)c1ccc(cn1)C(=O)NC1CC1)F
  • InChi: 1S/C22H26FN3O2/c1-15-4-8-19(23)20(11-15)28-14-16-3-2-10-26(13-16)21-9-5-17(12-24-21)22(27)25-18-6-7-18/h4-5,8-9,11-12,16,18H,2-3,6-7,10,13-14H2,1H3,(H,25,27)
  • InChiKey: HALJVROHVPLLQY-UHFFFAOYSA-N  


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
Schistosoma mansoni hypothetical protein 0.0348 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0586 0.0538
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0303 0.0253
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0303 0.0253
Loa Loa (eye worm) hypothetical protein 0.002 0.0303 0.0533
Toxoplasma gondii kringle domain-containing protein 0.0068 0.1723 0.1725
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0466 0.0215
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.002 0.0303 0.0189
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.087 0.087
Mycobacterium ulcerans beta-lactamase 0.0039 0.087 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0586 0.0538
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.087 0.122
Loa Loa (eye worm) hypothetical protein 0.002 0.0303 0.0533
Brugia malayi beta-lactamase family protein 0.0039 0.087 0.122
Onchocerca volvulus 0.0028 0.0536 0.04
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.1303 0.122
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0052 0.0052
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0586 0.0538
Toxoplasma gondii PAN domain-containing protein 0.0301 0.8614 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.087 0.3207
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.002 0.0303 0.0303
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.087 0.3207
Brugia malayi Trypsin family protein 0.002 0.0303 0.0189
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Onchocerca volvulus 0.0068 0.1723 0.2308
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0303 0.0253
Onchocerca volvulus 0.002 0.0303 0.0026
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.002 0.0303 0.0303
Onchocerca volvulus 0.002 0.0303 0.0026
Brugia malayi Kringle domain containing protein 0.0068 0.1723 0.2776
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.087 1
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Onchocerca volvulus 0.0039 0.087 0.0936
Brugia malayi Trypsin-like protease protein 5 0.002 0.0303 0.0189
Loa Loa (eye worm) hypothetical protein 0.002 0.0303 0.0533
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0303 0.0253
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Loa Loa (eye worm) hypothetical protein 0.0039 0.087 0.1529
Loa Loa (eye worm) hypothetical protein 0.0039 0.087 0.1529
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.002 0.0303 0.0303
Brugia malayi Protein kinase domain containing protein 0.0068 0.1723 0.2776
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Echinococcus multilocularis glycoprotein Antigen 5 0.002 0.0303 0.0303
Loa Loa (eye worm) PAN domain-containing protein 0.0019 0.0287 0.0505
Mycobacterium ulcerans hypothetical protein 0.0039 0.087 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.002 0.0303 0.0303
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Loa Loa (eye worm) PAN domain-containing protein 0.0019 0.0287 0.0505
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.0505
Loa Loa (eye worm) TK/ROR protein kinase 0.0068 0.1723 0.303
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Mycobacterium leprae conserved hypothetical protein 0.0039 0.087 0.5
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Mycobacterium tuberculosis Possible penicillin-binding protein 0.025 0.7095 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0303 0.0253
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Plasmodium falciparum cysteine repeat modular protein 1 0.0068 0.1723 1
Loa Loa (eye worm) PAN domain-containing protein 0.0019 0.0287 0.0505
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.087 1
Toxoplasma gondii PAN domain-containing protein 0.0301 0.8614 1
Echinococcus granulosus Mastin 0.002 0.0303 0.0303
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Loa Loa (eye worm) hypothetical protein 0.0039 0.087 0.1529
Plasmodium vivax hypothetical protein, conserved 0.0039 0.087 0.3207
Brugia malayi CXXC zinc finger family protein 0.0028 0.0536 0.0613
Schistosoma mansoni cpg binding protein 0.0029 0.0583 0.0534
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0052 0.0052
Leishmania major hypothetical protein, conserved 0.0068 0.1723 1
Loa Loa (eye worm) beta-lactamase 0.0039 0.087 0.1529
Loa Loa (eye worm) PAN domain-containing protein 0.0019 0.0287 0.0505
Brugia malayi Trypsin family protein 0.002 0.0303 0.0189
Loa Loa (eye worm) hypothetical protein 0.002 0.0303 0.0533
Brugia malayi hypothetical protein 0.0025 0.0466 0.0486
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0586 0.0538
Brugia malayi beta-lactamase family protein 0.0039 0.087 0.122
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.0505
Brugia malayi Pre-SET motif family protein 0.003 0.0586 0.0705
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0303 0.0253
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0586 0.0586
Loa Loa (eye worm) trypsin family protein 0.002 0.0303 0.0533
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Echinococcus granulosus cpg binding protein 0.0029 0.0583 0.0583
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.087 0.0822
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.0505
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0537 0.0537
Onchocerca volvulus 0.023 0.651 1
Mycobacterium leprae Probable lipase LipE 0.0039 0.087 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.002 0.0303 0.0303
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.002 0.0303 0.0253
Schistosoma mansoni hypothetical protein 0.0348 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.0505
Echinococcus multilocularis enteropeptidase 0.002 0.0303 0.0303
Plasmodium vivax SET domain protein, putative 0.003 0.0586 0.0955
Schistosoma mansoni cpg binding protein 0.0029 0.0583 0.0534
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.087 0.087
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.0505
Echinococcus multilocularis geminin 0.0348 1 1
Echinococcus granulosus transmembrane protease serine 3 0.002 0.0303 0.0303
Loa Loa (eye worm) hypothetical protein 0.002 0.0303 0.0533
Loa Loa (eye worm) hypothetical protein 0.0068 0.1723 0.303
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0586 0.0586
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0303 0.0253
Brugia malayi Trypsin family protein 0.002 0.0303 0.0189
Echinococcus granulosus enteropeptidase 0.002 0.0303 0.0303
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0536 0.0943
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Loa Loa (eye worm) hypothetical protein 0.0039 0.087 0.1529
Onchocerca volvulus 0.002 0.0303 0.0026
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.0505
Loa Loa (eye worm) hypothetical protein 0.003 0.0586 0.1031
Onchocerca volvulus 0.002 0.0303 0.0026
Loa Loa (eye worm) hypothetical protein 0.0025 0.0466 0.082
Onchocerca volvulus 0.003 0.0586 0.0481
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1489 0.1445
Onchocerca volvulus 0.0039 0.087 0.0936
Brugia malayi hypothetical protein 0.002 0.0303 0.0189
Onchocerca volvulus 0.0039 0.087 0.0936
Trichomonas vaginalis set domain proteins, putative 0.023 0.651 1
Echinococcus multilocularis cpg binding protein 0.0029 0.0583 0.0583
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Echinococcus multilocularis Mastin 0.002 0.0303 0.0303
Brugia malayi Pre-SET motif family protein 0.0202 0.5688 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0586 0.0359
Echinococcus granulosus tissue type plasminogen activator 0.0068 0.1723 0.1723
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.5688 1
Brugia malayi Trypsin family protein 0.002 0.0303 0.0189
Loa Loa (eye worm) PAN domain-containing protein 0.0019 0.0287 0.0505
Loa Loa (eye worm) hypothetical protein 0.002 0.0303 0.0533
Loa Loa (eye worm) hypothetical protein 0.0039 0.087 0.1529
Onchocerca volvulus 0.002 0.0303 0.0026
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.087 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.087 0.0822
Echinococcus multilocularis transmembrane protease serine 3 0.002 0.0303 0.0303
Schistosoma mansoni hypothetical protein 0.0068 0.1723 0.168
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.087 0.1529
Brugia malayi beta-lactamase 0.0039 0.087 0.122
Mycobacterium ulcerans lipase LipD 0.0039 0.087 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.087 0.1529
Leishmania major hypothetical protein, conserved 0.0039 0.087 0.3207
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0303 0.0253
Loa Loa (eye worm) hypothetical protein 0.002 0.0303 0.0533
Toxoplasma gondii ABC1 family protein 0.0039 0.087 0.0699
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0068 0.1723 1
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.0505
Brugia malayi PAN domain containing protein 0.0019 0.0287 0.0159
Schistosoma mansoni hypothetical protein 0.002 0.0303 0.0253
Schistosoma mansoni hypothetical protein 0.002 0.0303 0.0253
Schistosoma mansoni cpg binding protein 0.0028 0.0536 0.0487
Onchocerca volvulus 0.002 0.0303 0.0026
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0586 0.0586
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0.1723 1
Echinococcus multilocularis tissue type plasminogen activator 0.0068 0.1723 0.1723

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 2.18 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 3 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 3.46 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 4.3 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 94 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 96 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 0 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -3 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 3 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 94 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 96 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.11 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.77299 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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