Detailed information for compound 429752

Basic information

Technical information
  • TDR Targets ID: 429752
  • Name: 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1- [1-[4-oxo-3-[4-(oxolane-2-carbonyl)piperazin- 1-yl]quinazolin-2-yl]ethyl]urea
  • MW: 644.693 | Formula: C34H37FN6O6
  • H donors: 1 H acceptors: 3 LogP: 3.7 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OC)ccc1N(C(c1nc2ccccc2c(=O)n1N1CCN(CC1)C(=O)C1CCCO1)C)C(=O)Nc1ccc(cc1)F
  • InChi: 1S/C34H37FN6O6/c1-22(40(28-15-14-25(45-2)21-30(28)46-3)34(44)36-24-12-10-23(35)11-13-24)31-37-27-8-5-4-7-26(27)32(42)41(31)39-18-16-38(17-19-39)33(43)29-9-6-20-47-29/h4-5,7-8,10-15,21-22,29H,6,9,16-20H2,1-3H3,(H,36,44)
  • InChiKey: USSOIXUCEOLILT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(tetrahydrofuran-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea
  • 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[oxo(2-tetrahydrofuranyl)methyl]-1-piperazinyl]-2-quinazolinyl]ethyl]urea
  • 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(oxolan-2-ylcarbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea
  • 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-keto-3-[4-(tetrahydrofuran-2-carbonyl)piperazino]quinazolin-2-yl]ethyl]urea
  • 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[oxo-(2-tetrahydrofuranyl)methyl]-1-piperazinyl]-2-quinazolinyl]ethyl]urea
  • 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-keto-3-[4-(tetrahydrofuran-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]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
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.1042 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0016 0.0314 0.0218
Plasmodium vivax calcium-transporting ATPase, putative 0.0028 0.1042 1
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0028 0.1042 0.0982
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0025 0.0834 0.0764
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0017 0.0379 0.2915
Echinococcus multilocularis GPCR, family 2 0.0015 0.0237 0.0137
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0016 0.0314 0.2223
Echinococcus multilocularis calcium transporting atpase 0.0025 0.0834 0.0764
Echinococcus granulosus calcium transporting atpase 0.0025 0.0834 0.0764
Toxoplasma gondii hypothetical protein 0.0169 1 1
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0016 0.0314 0.2223
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0028 0.1042 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0814 0.7562
Brugia malayi hypothetical protein 0.0016 0.0267 0.0192
Brugia malayi hypothetical protein 0.0146 0.8514 1
Leishmania major hypothetical protein, conserved 0.0024 0.0814 0.7562
Plasmodium vivax P-type ATPase4, putative 0.0028 0.1042 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0016 0.0314 0.0218
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0025 0.0834 0.0866
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0016 0.0314 0.2223
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0016 0.0314 0.2223
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0016 0.0314 0.2223
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0016 0.0314 0.2223
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.2321 0.2634
Schistosoma mansoni hypothetical protein 0.0015 0.0237 0.0137
Schistosoma mansoni hypothetical protein 0.0164 0.9635 1
Leishmania major calcium-translocating P-type ATPase 0.0028 0.1042 1
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0016 0.0314 0.0079
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0237 0.0137
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.2321 0.2135
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0237 0.0137
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0016 0.0314 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0028 0.1042 0.0982
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.2321 0.2634
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0016 0.0314 0.0218
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0028 0.1042 0.0982
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0016 0.0314 0.2223
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0016 0.0314 0.5
Trichomonas vaginalis cation-transporting ATPase, putative 0.0016 0.0314 0.2223
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0016 0.0314 0.5
Brugia malayi hypothetical protein 0.0024 0.0814 0.0842
Schistosoma mansoni hypothetical protein 0.0015 0.0237 0.0137
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0028 0.1042 0.0982
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0016 0.0314 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0814 0.7562
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0025 0.0834 0.0764
Schistosoma mansoni ATPase 0.0028 0.1042 0.0982
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0237 0.0155
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0169 1 1
Schistosoma mansoni hypothetical protein 0.0015 0.0237 0.0137
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0028 0.1042 1
Toxoplasma gondii P-type ATPase4, putative 0.0016 0.0314 0.021
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0016 0.0314 0.2859
Plasmodium falciparum calcium-transporting ATPase 0.0025 0.0834 0.0882
Loa Loa (eye worm) hypothetical protein 0.0016 0.0314 0.0079
Schistosoma mansoni hypothetical protein 0.0015 0.0237 0.0137
Schistosoma mansoni hypothetical protein 0.0164 0.9635 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0814 0.0591
Trypanosoma brucei calcium-translocating P-type ATPase 0.0025 0.0834 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0237 0.0137
Loa Loa (eye worm) hypothetical protein 0.0028 0.1042 0.0825
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1356 0.1487
Loa Loa (eye worm) hypothetical protein 0.0048 0.2321 0.2135
Onchocerca volvulus 0.0146 0.8514 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0019 0.05 0.0468
Brugia malayi Na,K-ATPase alpha subunit 0.0016 0.0314 0.0247
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0016 0.0314 0.2223
Loa Loa (eye worm) hypothetical protein 0.0169 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0016 0.0314 0.2859
Echinococcus granulosus geminin 0.0164 0.9635 1
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0814 0.0715
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0016 0.0314 0.2859
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0016 0.0314 0.021
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0237 0.0155
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.1042 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0334 0.01
Mycobacterium tuberculosis Probable metal cation transporter P-type ATPase A CtpF 0.0011 0 0.5
Echinococcus multilocularis geminin 0.0164 0.9635 1
Schistosoma mansoni ATPase 0.0028 0.1042 0.0982
Loa Loa (eye worm) hypothetical protein 0.0033 0.1356 0.1147
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0019 0.05 0.0269
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0237 0.0137
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0016 0.0314 0.2223
Schistosoma mansoni hypothetical protein 0.0033 0.1356 0.1312
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0028 0.1042 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.8514 0.8478
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0016 0.0314 0.2223
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0814 0.9724
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0025 0.0834 0.0764
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0028 0.1042 0.0946
Echinococcus granulosus GPCR family 2 0.0015 0.0237 0.0137
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0016 0.0314 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.125 ug ml-1 In vitro potentiation of fluconazole antifungal activity in Candida glabrata YEM19 assessed as 8 fold reduction in fluconazole MIC ChEMBL. 17350259
Activity (functional) = 0.5 ug ml-1 In vitro potentiation of fluconazole antifungal activity in Candida albicans YEM15 assessed as 8 fold reduction in fluconazole MIC ChEMBL. 17350259
Activity (functional) = 0.5 ug ml-1 In vitro potentiation of fluconazole antifungal activity in Candida albicans YEM15 assessed as 8 fold reduction in fluconazole MIC ChEMBL. 17350259

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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