Detailed information for compound 117042

Basic information

Technical information
  • TDR Targets ID: 117042
  • Name: (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinaz olin-6-yl)methyl]amino]thiophene-2-carbonyl]a mino]pentanedioic acid
  • MW: 458.488 | Formula: C21H22N4O6S
  • H donors: 4 H acceptors: 6 LogP: 1.42 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)nc([nH]2)C)C
  • InChi: 1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
  • InChiKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]carbonylamino]pentanedioic acid
  • (2S)-2-[[5-[(4-keto-2-methyl-1H-quinazolin-6-yl)methyl-methyl-amino]thiophene-2-carbonyl]amino]glutaric acid
  • (2S)-2-[[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]-2-thienyl]-oxomethyl]amino]pentanedioic acid
  • (S)-2-[(1-{5-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-thiophen-2-yl}-methanoyl)-amino]-pentanedioic acid
  • 112887-68-0
  • AIDS-106596
  • AIDS106596
  • C11372
  • D 1694
  • D-1694
  • D01064
  • D16
  • D1694
  • ICI D1694
  • ICI-D-1694
  • ICI-D1694
  • L-Glutamic acid, N-((5-(((1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thienyl)carbonyl)-
  • N-(5-(N-(3,4-Dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino)-2-thenoyl)-L-glutamic acid
  • NCI60_013008
  • NSC-639186
  • NSC639186
  • Raltitrexed
  • Raltitrexed (JAN/USAN/INN)
  • Tomudex
  • Tomudex (TN)
  • ZD 1694
  • ZD-1694
  • ZD1694
  • ZN-D1694

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens folate receptor 2 (fetal) Starlite/ChEMBL References
Lactobacillus casei Thymidylate synthase Starlite/ChEMBL References
Rattus norvegicus Thymidylate synthase Starlite/ChEMBL References
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Starlite/ChEMBL References
Homo sapiens solute carrier family 46 (folate transporter), member 1 Starlite/ChEMBL References
Homo sapiens folate receptor 1 (adult) Starlite/ChEMBL References
Homo sapiens thymidylate synthetase Starlite/ChEMBL References
Mus musculus thymidylate synthase Starlite/ChEMBL References
Homo sapiens solute carrier family 19 (folate transporter), member 1 Starlite/ChEMBL References
Escherichia coli thymidylate synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus folate receptor beta Get druggable targets OG5_133376 All targets in OG5_133376
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis folate receptor beta Get druggable targets OG5_133376 All targets in OG5_133376
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133613 All targets in OG5_133613
Schistosoma japonicum IPR011701,Major facilitator superfamily MFS_1,domain-containing Get druggable targets OG5_133613 All targets in OG5_133613
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis Major facilitator superfamily, general substrate transporter Get druggable targets OG5_133613 All targets in OG5_133613
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum Folate receptor beta precursor, putative Get druggable targets OG5_133376 All targets in OG5_133376
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus Major facilitator superfamily general substrate transporter Get druggable targets OG5_133613 All targets in OG5_133613
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
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
Loa Loa (eye worm) dihydrofolate reductase 0.0053 0.0019 0.0115
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.007 0.0044 0.0414
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Brugia malayi PAS domain containing protein 0.005 0.0015 0.009
Brugia malayi Dihydrofolate reductase 0.0053 0.0019 0.0115
Entamoeba histolytica hypothetical protein 0.0061 0.0031 0.5
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0354 0.0482 0.0482
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Loa Loa (eye worm) reduced folate carrier family protein 0.0061 0.0031 0.0189
Brugia malayi hypothetical protein 0.0525 0.0744 0.4556
Echinococcus multilocularis Major facilitator superfamily, general substrate transporter 0.0181 0.0215 0.0215
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Onchocerca volvulus 0.0061 0.0031 0.0189
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.007 0.0044 0.02
Echinococcus multilocularis thymidylate synthase 0.1103 0.1633 0.1633
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0179 0.0212 0.0212
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.007 0.0044 0.02
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0179 0.0212 0.0212
Echinococcus multilocularis folate receptor beta 0.1006 0.1484 0.1484
Echinococcus multilocularis thymidine phosphorylase 0.6543 1 1
Treponema pallidum hypothetical protein 0.0095 0.0083 1
Brugia malayi thymidylate synthase 0.1103 0.1633 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0197 0.024 0.0222
Echinococcus granulosus folate receptor beta 0.1006 0.1484 0.1484
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.007 0.0044 0.0414
Toxoplasma gondii hypothetical protein 0.0247 0.0318 0.1701
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.1847 0.2778 1
Echinococcus granulosus dihydrofolate reductase 0.0053 0.0019 0.0019
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.007 0.0044 0.0414
Chlamydia trachomatis dihydrofolate reductase 0.0053 0.0019 0.5
Schistosoma mansoni lipoxygenase 0.0105 0.01 0.061
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0583 0.0834 1
Brugia malayi hypothetical protein 0.0169 0.0197 0.1203
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.007 0.0044 0.0414
Schistosoma mansoni dihydrofolate reductase 0.0053 0.0019 0.0115
Brugia malayi Reduced folate carrier family protein 0.0061 0.0031 0.0189
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1103 0.1633 0.5853
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.007 0.0044 0.0414
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0173 0.0203 0.0185
Trichomonas vaginalis conserved hypothetical protein 0.0525 0.0744 0.8911
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1156 0.1715 1
Onchocerca volvulus 0.1103 0.1633 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.007 0.0044 0.0044
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.1847 0.2778 0.2764
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0275 0.036 0.0342
Schistosoma mansoni hypothetical protein 0.018 0.0215 0.1315
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Giardia lamblia Hypothetical protein 0.0061 0.0031 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.007 0.0044 0.0414
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0386 0.0531 0.0513
Mycobacterium ulcerans hypothetical protein 0.0095 0.0083 0.0064
Echinococcus granulosus Major facilitator superfamily general substrate transporter 0.0181 0.0215 0.0215
Trichomonas vaginalis aldehyde oxidase, putative 0.0583 0.0834 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Schistosoma mansoni protein kinase 0.0354 0.0482 0.295
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.6543 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.007 0.0044 0.0414
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.1847 0.2778 0.2764
Mycobacterium ulcerans thymidine phosphorylase 0.6543 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1156 0.1715 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1156 0.1715 1
Onchocerca volvulus Folate transporter 1 homolog 0.0061 0.0031 0.0189
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189
Echinococcus granulosus thymidylate synthase 0.1103 0.1633 0.1633
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189
Schistosoma mansoni protein kinase 0.0354 0.0482 0.295
Onchocerca volvulus Folate transporter 1 homolog 0.0061 0.0031 0.0189
Echinococcus multilocularis dihydrofolate reductase 0.0053 0.0019 0.0019
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0583 0.0834 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1103 0.1633 0.1618
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0031 0.0254
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1156 0.1715 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.007 0.0044 0.0271
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Treponema pallidum quinoline 2-oxidoreductase 0.0093 0.008 0.8682
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.007 0.0044 0.0414
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (small chain) 0.0111 0.0109 0.009
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0031 0.0254
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189
Brugia malayi folate-like transporter 3 0.0061 0.0031 0.0189
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1156 0.1715 1
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0031 0.0254
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0275 0.036 0.0342
Brugia malayi dihydrofolate reductase family protein 0.0053 0.0019 0.0115
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Mycobacterium tuberculosis Hypothetical protein 0.0525 0.0744 0.0727
Brugia malayi hypoxia-induced factor 1 0.0155 0.0176 0.108
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Trichomonas vaginalis conserved hypothetical protein 0.007 0.0044 0.0414
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189
Mycobacterium ulcerans thymidylate synthase 0.1103 0.1633 0.1618
Schistosoma mansoni single-minded 0.005 0.0015 0.009
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0197 0.024 0.0222
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1156 0.1715 1
Onchocerca volvulus 0.0061 0.0031 0.0189
Onchocerca volvulus 0.0061 0.0031 0.0189
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1103 0.1633 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0155 0.0176 0.108
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0354 0.0482 0.0482
Schistosoma mansoni lipoxygenase 0.0179 0.0212 0.13
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.007 0.0044 0.0044
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0111 0.0109 0.009
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0197 0.024 0.0222
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.007 0.0044 0.0414
Onchocerca volvulus 0.0061 0.0031 0.0189
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.007 0.0044 0.0414
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0275 0.036 0.0342
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0015 0.009
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.007 0.0044 0.02
Onchocerca volvulus Folate transporter 1 homolog 0.0061 0.0031 0.0189
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.007 0.0044 0.0414
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0111 0.0109 0.009
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.007 0.0044 0.0414
Loa Loa (eye worm) thymidylate synthase 0.1103 0.1633 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.0197 0.1203
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0525 0.0744 0.4306
Loa Loa (eye worm) hypothetical protein 0.0061 0.0031 0.0189

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.192 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Compounds Cytotoxic to BJeLR RAS-Dependent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) > 133.3 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compounds Cytotoxic to RAS-Dependent BJ-TERT-LT-ST Fibroblast. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1554, AID1674] ChEMBL. No reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT-LT-ST RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
GI50 (functional) -7.331 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.564 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.518 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.187 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.228 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.072 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) Inhibition of human DHFR ChEMBL. 15615522
IC50 (binding) Inhibition of recombinant human DHFR ChEMBL. 16451071
IC50 (binding) = 6.17 Inhibition of thymidylate synthase ChEMBL. 20153089
IC50 (binding) 0 Inhibition of recombinant human DHFR ChEMBL. 16451071
IC50 (binding) 0 Inhibition of DHFR from Escherichia coli ChEMBL. 16451071
IC50 (binding) 0 Inhibition of human DHFR ChEMBL. 15615522
IC50 (binding) 0 Inhibition of Escherichia coli DHFR ChEMBL. 15615522
IC50 (binding) = 2.9 10'-7M Inhibition of human thymidylate synthase ChEMBL. 22739090
IC50 (binding) = 4.8 10'-7M Inhibition of Toxoplasma gondii thymidylate synthase ChEMBL. 22739090
IC50 (binding) = 0.00000038 M Inhibitory concentration against human thymidylate synthase ChEMBL. 15837298
IC50 (binding) = 0.00000038 M Inhibitory concentration against human thymidylate synthase ChEMBL. 15837298
IC50 (binding) = 0.0000009 M Inhibitory concentration against isolated rat thymidylate synthase ChEMBL. 11052789
IC50 (binding) = 0.000001 M Compound was evaluated as inhibitor of human thymidylate synthase ChEMBL. 12570380
IC50 (binding) = 0.000001 M Inhibitory concentration against isolated Thymidylate synthase ChEMBL. 11052789
IC50 (binding) = 0.000008 M Compound was evaluated as inhibitor of L. casei thymidylate synthase ChEMBL. 12570380
IC50 (binding) = 0.000008 M Inhibitory concentration against isolated L. casei Thymidylate synthase ChEMBL. 11052789
IC50 (binding) = 0.00001 M Compound was evaluated as inhibitor of E. coli thymidylate synthase ChEMBL. 12570380
IC50 (binding) = 0.00001 M Inhibitory concentration against isolated E. coli Thymidylate synthase ChEMBL. 11052789
IC50 (binding) = 0.000057 M Inhibitory concentration against Escherichia coli thymidylate synthase ChEMBL. 15837298
IC50 (binding) = 0.000057 M Inhibitory concentration against Escherichia coli thymidylate synthase ChEMBL. 15837298
IC50 (functional) = 5.9 nM Antiproliferative activity against human RFC and FRalpha expressing human KB cells ChEMBL. 18680275
IC50 (functional) = 5.9 nM Antiproliferative activity against human KB cells expressing human RFC, FRalpha and PCFT assessed as reduction of viable cells after 96 hrs ChEMBL. 21879757
IC50 (binding) = 6.3 nM Inhibition of RFC (unknown origin) expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay ChEMBL. 25234128
IC50 (functional) = 12.6 nM Antiproliferative activity against human RFC and FRalpha expressing human IGROV1 cells ChEMBL. 18680275
IC50 (functional) = 12.6 nM Antiproliferative activity against human IGROV1 cells expressing human RFC, FRalpha and PCFT assessed as reduction of viable cells after 96 hrs ChEMBL. 21879757
IC50 (binding) = 15 nM Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay ChEMBL. 25234128
IC50 (functional) = 20 nM Antiproliferative activity against human RFC and FRalpha expressing human IGROV1 cells in presence of folic acid ChEMBL. 18680275
IC50 (functional) = 20 nM Antiproliferative activity against human IGROV1 cells expressing human RFC, FRalpha and PCFT assessed as reduction of viable cells after 96 hrs in the presence of 200 nM folic acid ChEMBL. 21879757
IC50 (binding) = 22 nM Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay ChEMBL. 25234128
IC50 (functional) = 22 nM Antiproliferative activity against human RFC and FRalpha expressing human KB cells in presence of folic acid ChEMBL. 18680275
IC50 (functional) = 22 nM Antiproliferative activity against human KB cells expressing human RFC, FRalpha and PCFT assessed as reduction of viable cells after 96 hrs in the presence of 200 nM folic acid ChEMBL. 21879757
IC50 (functional) = 22 nM Growth inhibition of human KB cells expressing human RFC/FRalpha/PCFT after 96 hrs by CellTiter-blue assay in presence of folic acid ChEMBL. 24111942
IC50 (functional) = 22 nM Cytotoxicity against human KB cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay ChEMBL. 25234128
IC50 (binding) = 99.5 nM Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay ChEMBL. 25234128
IC50 (functional) = 99.5 nM Antiproliferative activity against chinese hamster R2 cells expressing human PCFT assessed as reduction of viable cells after 96 hrs ChEMBL. 21879757
IC50 (functional) = 99.5 nM Cytotoxicity against chinese hamster R2 cells expressing human PCFT4 after 96 hrs by CellTitre-Blue fluorescence assay ChEMBL. 24256410
IC50 (binding) = 380 nM Inhibition of recombinant human TS ChEMBL. 16451071
IC50 (binding) = 380 nM Inhibition of human thymidylate synthase ChEMBL. 15615522
IC50 (binding) = 380 nM Inhibition of recombinant human TS ChEMBL. 16451071
IC50 (binding) = 380 nM Inhibition of human thymidylate synthase ChEMBL. 15615522
IC50 (binding) = 670 nM Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells ChEMBL. 10508430
IC50 (binding) = 670 nM Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells ChEMBL. 10508430
IC50 (binding) = 746 nM Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay ChEMBL. 25234128
IC50 (binding) > 1000 nM Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay ChEMBL. 25234128
IC50 (functional) > 1000 nM Antiproliferative activity against human RFC expressing Chinese hamster R2 cells ChEMBL. 18680275
IC50 (ADMET) > 1000 nM Antiproliferative activity against chinese hamster R2 cells assessed as reduction of viable cells after 96 hrs ChEMBL. 21879757
IC50 (binding) = 2300 nM Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 5700 nM Inhibition of TS from Escherichia coli ChEMBL. 16451071
IC50 (binding) = 5700 nM Inhibition of Escherichia coli thymidylate synthase ChEMBL. 15615522
IC50 (binding) = 5700 nM Inhibition of TS from Escherichia coli ChEMBL. 16451071
IC50 (binding) = 5700 nM Inhibition of Escherichia coli thymidylate synthase ChEMBL. 15615522
IC50 (binding) = 29000 nM Inhibition Assay BINDINGDB. No reference
IC50 (functional) 0 uM In vitro cytotoxic concentration measured against human myelogenous leukemia K562 cells; NA: not available ChEMBL. 15780632
IC50 (functional) = 0.007 uM Tested for the concentration to inhibit 50% of L1210 cell growth in culture. ChEMBL. 2066994
IC50 (functional) = 0.007 uM Tested for the concentration to inhibit 50% of L1210 cell growth in culture. ChEMBL. 2066994
IC50 (functional) = 0.009 uM Growth inhibition of murine tumor L1210 cell line ChEMBL. 10508430
IC50 (functional) = 0.009 uM Growth inhibition of murine tumor L1210 cell line ChEMBL. 10508430
IC50 (binding) = 0.26 uM Inhibition of human recombinant His-tagged thymidylate synthase assessed as N5,N10-methylenetetrahydrofolate oxidation to dihydrofolate after 20 mins by UV spectrophotometric analysis ChEMBL. 23665106
IC50 (binding) = 0.29 uM Inhibition of human thymidylate synthase ChEMBL. 20092323
IC50 (binding) = 0.38 uM Inhibition of human thymidylate synthase ChEMBL. 16279780
IC50 (binding) = 0.38 uM Inhibition of human thymidylate synthase ChEMBL. 16279780
IC50 (binding) = 0.38 uM Inhibition of human thymidylate synthase at 30 degC under pH 7.4 by spectrophotometry ChEMBL. 20056546
IC50 (binding) = 0.38 uM Inhibition of human thymidylate synthase by spectrophotometric analysis ChEMBL. 23490159
IC50 (binding) = 0.53 uM The inhibitory concentration of compound was evaluated on Pneumocystis carini Thymidylate synthase ChEMBL. 8917644
IC50 (binding) = 0.67 uM In vitro inhibition of the compound against L1210 thymidylate synthase (TS) ChEMBL. 2066994
IC50 (binding) = 0.67 uM In vitro inhibition of the compound against L1210 thymidylate synthase (TS) ChEMBL. 2066994
IC50 (functional) = 0.76 uM Inhibition of cell growth in culture against murine tumor L1210:1565 cell lines ChEMBL. 10508430
IC50 (binding) = 0.88 uM The inhibitory concentration of compound was evaluated on Human thymidylate synthase ChEMBL. 8917644
IC50 (binding) = 0.9 uM Inhibition of Toxoplasma gondii thymidylate synthase ChEMBL. 16279780
IC50 (binding) = 0.9 uM Inhibition of Toxoplasma gondii thymidylate synthase ChEMBL. 16279780
IC50 (binding) = 0.9 uM Inhibition of Toxoplasma gondii TS at 30 degC under pH 7.4 by spectrophotometry ChEMBL. 20056546
IC50 (functional) = 0.96 uM Compound was tested for the concentration to inhibit 50% of L1210:1565 cell growth. ChEMBL. 2066994
IC50 (functional) = 0.96 uM Compound was tested for the concentration to inhibit 50% of L1210:1565 cell growth. ChEMBL. 2066994
IC50 (binding) = 2.3 uM Inhibition of Toxoplasma gondii DHFR ChEMBL. 16279780
IC50 (binding) = 2.3 uM Inhibition of Toxoplasma gondii DHFR ChEMBL. 16279780
IC50 (binding) = 2.3 uM Inhibition of Toxoplasma gondii DHFR at 30 degC under pH 7.4 by spectrophotometry ChEMBL. 20056546
IC50 (binding) = 5.3 uM The inhibitory concentration of compound was evaluated on Escherichia coli thymidylate synthase ChEMBL. 8917644
IC50 (binding) = 5.7 uM Inhibition of Escherichia coli thymidylate synthase ChEMBL. 16279780
IC50 (binding) = 5.7 uM Inhibition of Escherichia coli thymidylate synthase ChEMBL. 16279780
IC50 (binding) = 8.8 uM The inhibitory concentration of compound was evaluated on Lactobacillus casei thymidylate synthase ChEMBL. 8917644
IC50 (binding) = 8.8 uM The inhibitory concentration of compound was evaluated on Streptococcus faecium thymidylate synthase ChEMBL. 8917644
IC50 (functional) = 12.6 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 23490159
IC50 (binding) = 21 uM Inhibition of human DHFR ChEMBL. 16279780
IC50 (binding) = 21 uM Inhibition of human DHFR ChEMBL. 16279780
IC50 (binding) = 21 uM Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry ChEMBL. 20056546
IC50 (binding) = 23 uM Inhibition of Escherichia coli DHFR ChEMBL. 16279780
IC50 (binding) = 23 uM Inhibition of Escherichia coli DHFR ChEMBL. 16279780
IC50 (binding) = 23 uM Inhibition of Escherichia coli DHFR at 30 degC under pH 7.4 by spectrophotometry ChEMBL. 20056546
IC50 (functional) = 95 uM Tested for inhibition of cell growth in culture against murine tumor L1210:RD1694 cell lines ChEMBL. 10508430
IC50 (functional) = 95 uM Tested for inhibition of cell growth in culture against murine tumor L1210:RD1694 cell lines ChEMBL. 10508430
Inhibition (binding) Inhibition of human RFC-mediated [3H]MTX uptake in chinese hamster PC43-10 cells at 10 uM after 2 mins relative to control ChEMBL. 21879757
Inhibition (binding) >= 50 % Displacement of [3H]MTX from human RFC expressed in Chinese hamster PC43-10 cells at 10 uM ChEMBL. 20085328
Inhibition (binding) = 94.23 % Inhibition of human recombinant His-tagged thymidylate synthase assessed as N5,N10-methylenetetrahydrofolate oxidation to dihydrofolate at 1 uM after 20 mins by UV spectrophotometric analysis relative to control ChEMBL. 23665106
Inhibition (functional) > 99 % Inhibition of colony formation in human KB cells at 1 uM ChEMBL. 18680275
Ki (binding) = 418 nM Compound was evaluated for inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells that overproduce thymidylate synthase due to amplification of TS gene ChEMBL. 1372358
Ki app (binding) = 418 nM Compound was evaluated for inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells that overproduce thymidylate synthase due to amplification of TS gene ChEMBL. 1372358
MIC (functional) = 25 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 assessed as growth inhibition after 24 hrs by MTT assay ChEMBL. 23490159
Ratio (functional) = 137 Ratio of IC50 of L1210:1565 cells to that of IC50 of L1210 cells ChEMBL. 2066994
Relative resistance (functional) = 90 Relative resistance ratio evaluated for murine tumor L1210:1565 cells with 10% fetal calf serum as supplement ChEMBL. 10508430
Relative resistance (functional) = 11000 Relative resistance ratio of the compound evaluated for murine tumor L1210:RD1694 cells with 10% horse serum as supplement ChEMBL. 10508430

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10508430
Homo sapiens ChEMBL23 18680275

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.
 
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External resources for this compound

Bibliographic References

23 literature references were collected for this gene.

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