Detailed information for compound 102461

Basic information

Technical information
  • TDR Targets ID: 102461
  • Name: 1-butyl-1-(6-chloro-4-phenylquinolin-3-yl)-3- (2,4-difluorophenyl)urea
  • MW: 465.922 | Formula: C26H22ClF2N3O
  • H donors: 1 H acceptors: 2 LogP: 6.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(c1cnc2c(c1c1ccccc1)cc(cc2)Cl)C(=O)Nc1ccc(cc1F)F
  • InChi: 1S/C26H22ClF2N3O/c1-2-3-13-32(26(33)31-23-12-10-19(28)15-21(23)29)24-16-30-22-11-9-18(27)14-20(22)25(24)17-7-5-4-6-8-17/h4-12,14-16H,2-3,13H2,1H3,(H,31,33)
  • InChiKey: MLCCNPHWSFWSTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-butyl-1-(6-chloro-4-phenyl-3-quinolyl)-3-(2,4-difluorophenyl)urea
  • 1-butyl-1-(6-chloro-4-phenyl-quinolin-3-yl)-3-(2,4-difluorophenyl)urea

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
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0152 0.4057 1
Brugia malayi hypothetical protein 0.0027 0.0159 0.0227
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0022 0.0008 0.5
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0022 0.0008 0.002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.2273 1
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.061 0.0807
Mycobacterium ulcerans lipase LipD 0.0041 0.061 0.1504
Loa Loa (eye worm) hypothetical protein 0.0027 0.0159 0.0227
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0898 0.3928
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0152 0.4057 1
Mycobacterium tuberculosis Probable aminotransferase 0.0152 0.4057 0.5426
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.2273 0.2267
Mycobacterium tuberculosis Conserved protein 0.0041 0.061 0.0807
Mycobacterium ulcerans hypothetical protein 0.0041 0.061 0.1504
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.061 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.061 0.0869
Leishmania major hypothetical protein, conserved 0.0041 0.061 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.061 0.0869
Brugia malayi Cytochrome P450 family protein 0.0054 0.1006 0.1432
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0531 0.0523
Loa Loa (eye worm) hypothetical protein 0.0041 0.061 0.0869
Leishmania major hypothetical protein, conserved 0.0027 0.0159 0.2614
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0152 0.4057 0.5426
Brugia malayi hypothetical protein 0.0039 0.0531 0.0756
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0248 0.7024 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0898 0.1278
Brugia malayi follicle stimulating hormone receptor 0.0248 0.7024 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0159 0.2614
Brugia malayi beta-lactamase family protein 0.0041 0.061 0.0869
Schistosoma mansoni hypothetical protein 0.0039 0.0531 0.2309
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.0008 0.002
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.061 0.0807
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.2273 0.3236
Loa Loa (eye worm) beta-lactamase 0.0041 0.061 0.0869
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.061 0.2658
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.061 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.2273 0.2267
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0531 0.0523
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0263 0.747 1
Entamoeba histolytica hypothetical protein 0.0039 0.0531 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.0531 0.5
Mycobacterium ulcerans L-lysine aminotransferase 0.0022 0.0008 0.002
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.061 0.0807
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.0008 0.002
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0159 0.2614
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0159 0.2614
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.061 1
Brugia malayi beta-lactamase 0.0041 0.061 0.0869
Loa Loa (eye worm) hypothetical protein 0.0041 0.061 0.0869
Mycobacterium ulcerans beta-lactamase 0.0041 0.061 0.1504
Mycobacterium ulcerans acetylornithine aminotransferase 0.0022 0.0008 0.002
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.061 0.0807
Onchocerca volvulus 0.005 0.0898 1
Entamoeba histolytica hypothetical protein 0.0039 0.0531 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.061 0.0603
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.061 0.0869
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0159 0.2515
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0022 0.0008 0.0011
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0022 0.0008 0.002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.2273 0.2267
Mycobacterium ulcerans hypothetical protein 0.0152 0.4057 1
Toxoplasma gondii ABC1 family protein 0.0041 0.061 1
Mycobacterium tuberculosis Conserved protein 0.0041 0.061 0.0807
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0159 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.2273 0.3236
Loa Loa (eye worm) hypothetical protein 0.0041 0.061 0.0869
Plasmodium vivax hypothetical protein, conserved 0.0041 0.061 1
Mycobacterium leprae Probable lipase LipE 0.0041 0.061 0.1487
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0159 1
Echinococcus multilocularis tumor protein p63 0.0344 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0531 0.2309
Entamoeba histolytica hypothetical protein 0.0039 0.0531 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.2273 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.061 0.0869
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.061 0.0869
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.061 0.2658
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.061 0.0603
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.061 0.0807
Mycobacterium tuberculosis Conserved protein 0.0041 0.061 0.0807
Loa Loa (eye worm) cytochrome P450 family protein 0.0054 0.1006 0.1432
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0022 0.0008 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.061 0.0807
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0152 0.4057 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.061 0.1504
Brugia malayi beta-lactamase family protein 0.0041 0.061 0.0869
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0159 0.2515
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.061 0.1504
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.061 0.0807
Mycobacterium leprae conserved hypothetical protein 0.0041 0.061 0.1487
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.2273 0.2267
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.2273 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 61.6 % Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase at 10 e-6 M in rat microsomes ChEMBL. 8027989
Inhibition (binding) = 61.6 % Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase at 10 e-6 M in rat microsomes ChEMBL. 8027989

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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