Detailed information for compound 595713

Basic information

Technical information
  • TDR Targets ID: 595713
  • Name: 1-cyclohexyl-1-(2-hydroxy-2-phenylethyl)-3-(2 -methyl-5-nitrophenyl)urea
  • MW: 397.467 | Formula: C22H27N3O4
  • H donors: 2 H acceptors: 4 LogP: 3.96 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(c1ccccc1)CN(C(=O)Nc1cc(ccc1C)[N+](=O)[O-])C1CCCCC1
  • InChi: 1S/C22H27N3O4/c1-16-12-13-19(25(28)29)14-20(16)23-22(27)24(18-10-6-3-7-11-18)15-21(26)17-8-4-2-5-9-17/h2,4-5,8-9,12-14,18,21,26H,3,6-7,10-11,15H2,1H3,(H,23,27)
  • InChiKey: FILHDMWYRWOWOW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-cyclohexyl-1-(2-hydroxy-2-phenyl-ethyl)-3-(2-methyl-5-nitro-phenyl)urea
  • NSC216276

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
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.431 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.4032 0.5436
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.431 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.2414 0.3255
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.297 0.172
Mycobacterium ulcerans thioesterase 0.0021 0.3155 0.2064
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.297 0.172
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.4032 0.5436
Onchocerca volvulus Fatty acid synthase homolog 0.0045 0.9402 1
Mycobacterium ulcerans polyketide synthase 0.0025 0.4229 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.4229 0.5702
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.463 0.6242
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.4229 0.2789
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.4229 0.4065
Brugia malayi AMP-binding enzyme family protein 0.0023 0.3806 0.226
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.7417 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.3155 0.2064
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.3806 0.5131
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.463 0.6242
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.7417 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.1965 0.2574
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.4229 0.5702
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.463 0.481
Mycobacterium ulcerans thioesterase TesA 0.0021 0.3155 0.2064
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.7417 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.431 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.1448 0.1953
Loa Loa (eye worm) hypothetical protein 0.0025 0.431 0.453
Brugia malayi hypothetical protein 0.0025 0.431 0.289
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.463 0.481
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.4229 0.4065
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.463 0.481
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.431 0.5
Loa Loa (eye worm) fatty acid synthase 0.0025 0.4143 0.4318
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.463 0.481
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.4229 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0391 0.0527
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.3806 0.3889
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0711 0.5
Onchocerca volvulus 0.0043 0.9002 0.9285
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.297 0.172
Loa Loa (eye worm) hypothetical protein 0.0014 0.1395 0.0823
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.463 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.431 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.4229 0.4065
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.431 0.9109
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.4229 0.4065
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0711 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.3155 0.4254
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.463 0.481
Leishmania major hypothetical protein, conserved 0.0025 0.431 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.3055 0.4119
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.463 0.6242
Loa Loa (eye worm) hypothetical protein 0.0042 0.8611 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.4229 0.4065
Schistosoma mansoni hypothetical protein 0.0011 0.0711 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.2372 0.3708
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.431 0.5
Mycobacterium ulcerans polyketide synthase 0.0026 0.463 0.481
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.4229 0.5702
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.7417 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 1.93 % 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) = 2.38 % 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) = 2.61 % 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) = 6 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 11 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 98 % 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) = 100 % 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) = 6 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 11 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 98 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.14 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.73047 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.

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