Detailed information for compound 220605

Basic information

Technical information
  • TDR Targets ID: 220605
  • Name: 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsul fanyl]-1,3-thiazol-2-yl]-3-(2,6-difluoropheny l)urea
  • MW: 424.488 | Formula: C18H18F2N4O2S2
  • H donors: 2 H acceptors: 3 LogP: 4.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(F)cccc1F)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C
  • InChi: 1S/C18H18F2N4O2S2/c1-18(2,3)12-7-21-13(26-12)9-27-14-8-22-17(28-14)24-16(25)23-15-10(19)5-4-6-11(15)20/h4-8H,9H2,1-3H3,(H2,22,23,24,25)
  • InChiKey: VAOAJUWPEYBTAB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-[(5-tert-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-3-(2,6-difluorophenyl)urea
  • 1-[5-[(5-tert-butyl-2-oxazolyl)methylthio]-2-thiazolyl]-3-(2,6-difluorophenyl)urea
  • 1-[5-[(5-tert-butyloxazol-2-yl)methylthio]thiazol-2-yl]-3-(2,6-difluorophenyl)urea
  • 2-amino-5-thio-substituted thiazole 40

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin D1 Starlite/ChEMBL References
Homo sapiens cyclin E2 Starlite/ChEMBL References
Homo sapiens cyclin B3 Starlite/ChEMBL References
Homo sapiens cyclin B2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR002155,Thiolase,domain-containing Get druggable targets OG5_134175 All targets in OG5_134175
Echinococcus multilocularis G2:mitotic specific cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
Schistosoma mansoni cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
Trypanosoma congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K05868 cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_134175 All targets in OG5_134175
Echinococcus granulosus G2:mitotic specific cyclin B3 Get druggable targets OG5_134175 All targets in OG5_134175
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Onchocerca volvulus Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K05868 cyclin B, putative Get druggable targets OG5_134175 All targets in OG5_134175
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin A, putative Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Giardia lamblia G2/mitotic-specific cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium parvum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium hominis mitotic cyclin-CYC2 Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_134175 All targets in OG5_134175
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans likely B-type cyclin similar to S. cerevisiae CLB4 (YLR210W) and CLB3 (YDL155W) involved in G1/S transition Get druggable targets OG5_126649 All targets in OG5_126649
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
Echinococcus granulosus selenide water dikinase 0.0114 0.03 0.1639
Brugia malayi hypothetical protein 0.0124 0.0365 0.0649
Trichomonas vaginalis cyclins, putative 0.0116 0.031 0.7872
Echinococcus granulosus thymidylate synthase 0.026 0.13 1
Echinococcus multilocularis dihydrofolate reductase 0.0209 0.0949 0.7062
Onchocerca volvulus 0.0269 0.136 0.6906
Schistosoma mansoni selinide water dikinase 0.0114 0.03 0.2308
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0366 0.2028 1
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0223 0.1047 0.2543
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0116 0.031 0.1526
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0338 0.183 0.1578
Trypanosoma brucei mitotic cyclin 6 0.0116 0.031 0.0054
Mycobacterium ulcerans thymidylate synthase 0.026 0.13 0.13
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0366 0.2028 1
Trichomonas vaginalis cyclin B, putative 0.0116 0.031 0.7872
Loa Loa (eye worm) hypothetical protein 0.0116 0.031 0.0094
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0124 0.0365 0.0376
Brugia malayi Cyclin, N-terminal domain containing protein 0.022 0.1025 0.7246
Plasmodium vivax selenophosphate synthetase, putative 0.0114 0.03 0.148
Trichomonas vaginalis cyclins, putative 0.0116 0.031 0.7872
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0366 0.2028 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0116 0.031 0.0094
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.153 1 1
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0543 0.3236 0.3236
Schistosoma mansoni cyclin B 0.0116 0.031 0.238
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0338 0.183 0.5213
Loa Loa (eye worm) cyclin domain-containing protein 0.022 0.1025 0.7246
Brugia malayi Cyclin, N-terminal domain containing protein 0.0116 0.031 0.0094
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0338 0.183 0.183
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0366 0.2028 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0209 0.0949 0.0949
Trichomonas vaginalis cyclin B, putative 0.0116 0.031 0.7872
Trypanosoma brucei pteridine reductase 1 0.0188 0.0807 0.2934
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0543 0.3236 1
Chlamydia trachomatis dihydrofolate reductase 0.0209 0.0949 0.5
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0543 0.3236 0.3236
Echinococcus granulosus dihydrofolate reductase 0.0209 0.0949 0.7062
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.026 0.13 1
Leishmania major pteridine reductase 1 0.0191 0.0824 0.4064
Plasmodium falciparum selenide water dikinase, putative 0.0114 0.03 0.148
Trypanosoma cruzi cyclin 6, putative 0.0116 0.031 0.0054
Trichomonas vaginalis cyclin B, putative 0.0116 0.031 0.7872
Echinococcus granulosus G2:mitotic specific cyclin B3 0.022 0.1025 0.7697
Schistosoma mansoni cyclin B3 0.022 0.1025 0.7881
Echinococcus multilocularis 0.0114 0.03 0.1639
Leishmania major selenophosphate synthetase, putative 0.0114 0.03 0.148
Echinococcus multilocularis cyclin B 0.0116 0.031 0.1718
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0209 0.0949 0.221
Trypanosoma cruzi cyclin, putative 0.0116 0.031 0.0054
Onchocerca volvulus 0.0338 0.183 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.026 0.13 0.3407
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.022 0.1025 0.7697
Trichomonas vaginalis cyclins, putative 0.0116 0.031 0.7872
Mycobacterium ulcerans phosphoribosylformylglycinamidine synthase II 0.0114 0.03 0.03
Schistosoma mansoni dihydrofolate reductase 0.0209 0.0949 0.7297
Trypanosoma cruzi CYC2-like cyclin, putative 0.0116 0.031 0.0054
Toxoplasma gondii selenide, water dikinase 0.0114 0.03 0.148
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0366 0.2028 1
Plasmodium falciparum cyclin 0.0086 0.0104 0.0513
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0543 0.3236 0.3027
Entamoeba histolytica cyclin, putative 0.0116 0.031 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.031 0.0094
Trypanosoma cruzi cyclin, putative 0.0116 0.031 0.0054
Brugia malayi Dihydrofolate reductase 0.0209 0.0949 0.6486
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.0338 0.183 0.183
Trichomonas vaginalis cyclin B, putative 0.0116 0.031 0.7872
Trichomonas vaginalis conserved hypothetical protein 0.0124 0.0365 1
Trichomonas vaginalis cyclin A, putative 0.0116 0.031 0.7872
Loa Loa (eye worm) thymidylate synthase 0.026 0.13 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0366 0.2028 1
Mycobacterium tuberculosis Hypothetical protein 0.0124 0.0365 0.0221
Brugia malayi thymidylate synthase 0.026 0.13 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0116 0.031 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0209 0.0949 0.0669
Schistosoma mansoni cyclins 0.0086 0.0104 0.08
Trichomonas vaginalis cyclins, putative 0.0116 0.031 0.7872
Leishmania major cyclin 0.0116 0.031 0.1526
Wolbachia endosymbiont of Brugia malayi phosphoribosylformylglycinamidine synthase domain-containing protein 0.0114 0.03 0.03
Echinococcus multilocularis thymidylate synthase 0.026 0.13 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.026 0.13 0.1031
Brugia malayi dihydrofolate reductase family protein 0.0209 0.0949 0.6486
Onchocerca volvulus 0.026 0.13 0.6514
Echinococcus granulosus cyclin B 0.0116 0.031 0.1718
Loa Loa (eye worm) dihydrofolate reductase 0.0209 0.0949 0.6486
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.153 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.002 uM Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cyclinE ChEMBL. 12190313
IC50 (binding) = 0.002 uM Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cyclinE ChEMBL. 12190313
IC50 (binding) = 0.01 uM Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cyclinB ChEMBL. 12190313
IC50 (binding) = 0.01 uM Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cyclinB ChEMBL. 12190313
IC50 (functional) = 0.24 uM Cytotoxic activity against A2780 human ovarian carcinoma cell line ChEMBL. 12190313
IC50 (functional) = 0.24 uM Cytotoxic activity against A2780 human ovarian carcinoma cell line ChEMBL. 12190313
IC50 (binding) = 0.39 uM Inhibitory activity against baculovirus expressed Cyclin dependent kinase 4-cyclinD1 ChEMBL. 12190313
IC50 (binding) = 0.39 uM Inhibitory activity against baculovirus expressed Cyclin dependent kinase 4-cyclinD1 ChEMBL. 12190313

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12190313

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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