Detailed information for compound 306109

Basic information

Technical information
  • TDR Targets ID: 306109
  • Name: 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl amino]benzoyl]amino]pentanedioic acid
  • MW: 441.397 | Formula: C19H19N7O6
  • H donors: 6 H acceptors: 10 LogP: -0.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N
  • InChi: 1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
  • InChiKey: OVBPIULPVIDEAO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 2-[[4-[(2-azanyl-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
  • 2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid
  • Folic Acid
  • folcysteine
  • 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
  • 32108-06-8
  • Poly(imino(1-carboxy-4-oxo-1,4-butanediyl)), alpha-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-omega-hydroxy-, (S)-
  • NCGC00094942-02
  • Folate polyglutamate
  • Usaf cb-13
  • ST024766
  • WLN: T66 BN DN GN JNJ CZ EQ H1MR DVMYVQ2VQ
  • UPCMLD-DP091:001
  • NCI60_002628
  • NCGC00161646-01
  • 2-{4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic
  • NCGC00094942-01
  • STOCK1N-31021
  • T5614846
  • Glutamic acid, N-[p-([(2-amino-4-hydroxy-6-pteridinyl)methyl]amino)benzoyl]-
  • Glutamic acid, N-[p-[[(2-amino-4-hydroxy-6-pteridinyl)methyl]amino]benzoyl]-, l-
  • Glutamic acid, N-[p-[[(2-amino-4-hydroxypyrimido(4,5-b)pyrazin-6-yl)methyl]amino]benzoyl]-, L
  • L-Glutamic acid, N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-
  • BAS 00266239
  • NSC 3073
  • NSC3073
  • NCGC00142391-03

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens EYA transcriptional coactivator and phosphatase 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi 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
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus 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
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
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
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase 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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 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 multilocularis thymidylate synthase 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
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_129664 All targets in OG5_129664
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) 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
Plasmodium yoelii thymidylate synthase, putative 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
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Trypanosoma brucei gambiense 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
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni eyes absent homolog Get druggable targets OG5_129664 All targets in OG5_129664
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 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
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.8738 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.4307 0.7098
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0062 0.1791 0.205
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.8738 1
Brugia malayi thymidylate synthase 0.013 0.5699 0.8569
Echinococcus granulosus lipoxygenase domain containing protein 0.0044 0.0751 0.0009
Brugia malayi hypothetical protein 0.0044 0.0751 0.0014
Leishmania major trypanothione reductase 0.0046 0.0902 0.1033
Brugia malayi MH2 domain containing protein 0.0144 0.6527 1
Schistosoma mansoni lipoxygenase 0.0122 0.5261 0.4881
Mycobacterium ulcerans thymidylate synthase 0.013 0.5699 1
Brugia malayi hypothetical protein 0.0062 0.1791 0.1813
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.4307 0.6846
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0902 0.019
Echinococcus multilocularis thymidylate synthase 0.013 0.5699 0.5354
Schistosoma mansoni hypothetical protein 0.0092 0.3535 0.3017
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0902 0.0173
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0092 0.3535 0.3017
Brugia malayi Thioredoxin reductase 0.0046 0.0902 0.0276
Giardia lamblia Rrm3p helicase 0.0092 0.3535 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.4358 0.625
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.4307 0.7098
Onchocerca volvulus 0.013 0.5699 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0092 0.3535 0.4046
Schistosoma mansoni rab6-interacting 0.0044 0.0751 0.0009
Brugia malayi glutathione reductase 0.0046 0.0902 0.0276
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.8738 1
Plasmodium falciparum glutathione reductase 0.0046 0.0902 0.019
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.8738 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0092 0.3535 0.3017
Echinococcus multilocularis lipoxygenase domain containing protein 0.0044 0.0751 0.0009
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0122 0.5261 0.4881
Brugia malayi Dihydrofolate reductase 0.0053 0.1284 0.0937
Schistosoma mansoni polycystin 1-related 0.0044 0.0751 0.0009
Echinococcus granulosus Polycystic kidney disease protein 0.0044 0.0751 0.0009
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0902 0.0173
Loa Loa (eye worm) glutathione reductase 0.0046 0.0902 0.0276
Echinococcus multilocularis geminin 0.0205 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.4307 0.7098
Loa Loa (eye worm) dihydrofolate reductase 0.0053 0.1284 0.0937
Entamoeba histolytica DNA repair and recombination protein, putative 0.0092 0.3535 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0902 0.0276
Trypanosoma brucei trypanothione reductase 0.0046 0.0902 0.02
Echinococcus granulosus dihydrofolate reductase 0.0053 0.1284 0.0585
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.4983 0.8379
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.5699 0.5354
Schistosoma mansoni dihydrofolate reductase 0.0053 0.1284 0.0585
Brugia malayi hypothetical protein 0.0106 0.4358 0.625
Echinococcus multilocularis RUN 0.0044 0.0751 0.0009
Echinococcus multilocularis lipoxygenase domain containing protein 0.0044 0.0751 0.0009
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.4307 0.7098
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0092 0.3535 0.4046
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.5699 1
Schistosoma mansoni hypothetical protein 0.0044 0.0751 0.0009
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.4983 0.8508
Schistosoma mansoni loxhd1 0.0044 0.0751 0.0009
Mycobacterium tuberculosis Probable reductase 0.0106 0.4307 0.7098
Brugia malayi hypothetical protein 0.0044 0.0751 0.0014
Plasmodium vivax glutathione reductase, putative 0.0046 0.0902 0.019
Loa Loa (eye worm) doublecortin family protein 0.0044 0.0751 0.0014
Schistosoma mansoni lipoxygenase 0.0044 0.0751 0.0009
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0122 0.5261 0.4881
Plasmodium falciparum thioredoxin reductase 0.0046 0.0902 0.019
Toxoplasma gondii thioredoxin reductase 0.0046 0.0902 0.1033
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0751 0.0014
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0092 0.3535 0.3493
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0092 0.3535 0.4046
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0092 0.3535 0.4046
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.1791 0.1853
Brugia malayi dihydrofolate reductase family protein 0.0053 0.1284 0.0937
Loa Loa (eye worm) hypothetical protein 0.0106 0.4358 0.625
Echinococcus granulosus thymidylate synthase 0.013 0.5699 0.5354
Entamoeba histolytica hypothetical protein, conserved 0.0092 0.3535 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0902 0.1033
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.8738 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0092 0.3535 0.4046
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0053 0.1284 0.0797
Trypanosoma cruzi DNA polymerase eta, putative 0.0043 0.0742 0.085
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.4307 0.7098
Loa Loa (eye worm) thymidylate synthase 0.013 0.5699 0.8569
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0092 0.3535 0.3493
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.8738 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.4983 0.8508
Leishmania major DNA polymerase eta, putative 0.0043 0.0742 0.085
Brugia malayi Doublecortin family protein 0.0044 0.0751 0.0014
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.5699 1
Schistosoma mansoni eyes absent homolog 0.0106 0.4358 0.3905
Schistosoma mansoni rab6-interacting 0.0044 0.0751 0.0009
Echinococcus multilocularis dihydrofolate reductase 0.0053 0.1284 0.0585
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6527 1
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.3535 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0751 0.0014
Chlamydia trachomatis dihydrofolate reductase 0.0053 0.1284 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6527 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0044 0.0751 0.0009
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.4983 0.8508
Echinococcus granulosus lipoxygenase domain containing protein 0.0044 0.0751 0.0009
Echinococcus granulosus RUN 0.0044 0.0751 0.0009

Activities

Activity type Activity value Assay description Source Reference
Concentration (functional) = 50 uM Concentration of the compound required to completely block the uptake of either G5-FI-FA or G5-FI-FA-MTX dendrimer (30 nM) in FAR expressing KB cells ChEMBL. 15916424
GI50 (functional) -4 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) -4 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) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung 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 UO-31 Renal 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 SK-MEL-5 Melanoma 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 SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
I50 (functional) > 100 uM Compound was evaluated for inhibition of MTX influx into MOLT-4 cells ChEMBL. 1895294
IC50 (binding) = 0.00018 M Inhibitory activity against the thymidylate synthase in the Permeabilized L1210 cells ChEMBL. 3100797
IC50 (binding) > 0.001 M Inhibitory activity against thymidylate synthase in the intact L1210 cells ChEMBL. 3100797
IC50 (functional) > 10 mM Inhibitory activity of the compound was tested against growth of L1210 leukemia cells in culture ChEMBL. 1560436
IC50 (binding) = 290 uM Ability to inhibit thymidylate synthase derived from human leukemia K562 cells ChEMBL. 3470522
Inhibition (functional) = 0 % Inhibitory activity of the compound was tested against growth of L1210 leukemia cells in culture at 0.5 mM; No significant inhibition ChEMBL. 1560436
Inhibition (functional) = 33.6 % Inhibitory activity of the compound was tested against growth of L1210 leukemia cells in culture ChEMBL. 1560436
k (binding) = 1 First order catalytic rate folylpolyglutamate synthetase ChEMBL. 2738886
Kd (binding) = 1 nM Dissociation constant against folic acid receptor (FAR); Value ranges from 0.1-1 nM ChEMBL. 15916424
Kd (binding) = 0.81 uM Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (DHFR) complex at pH 7 ChEMBL. 3275776
Kd (binding) = 4.4 uM Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 7 ChEMBL. 3275776
Kd (binding) = 4.8 uM Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7 ChEMBL. 3275776
Ki (functional) = 8.95000000000001 uM Tested for inhibition of [14C]-DDATHF influx in CEM/MTX cells of human leukemic lymphoblasts ChEMBL. 8035423
Ki (binding) = 40 uM Inhibitory constant of thymidylate synthase was determined in human AML cells ChEMBL. 3470522
Ki (functional) = 167 uM Tested for the inhibition of [14C]-DDATHF influx in CCRF-CEM cells of human leukemic lymphoblast ChEMBL. 8035423
Km (ADMET) = 140 Apparent Km (Michaelie's Menton constant) of the compound. ChEMBL. 1992148
Km (ADMET) = 7.7 uM Maximum rate of metabolism of the compound for hog liver folylpolyglutamate synthetase was evaluated ChEMBL. 2738891
Km (ADMET) = 93 uM Maximum rate of metabolism of the compound for hog liver folylpolyglutamate synthetase was evaluated ChEMBL. 2738891
Km (binding) = 104.6 uM Apparent kinetic constant of substrate activity for Hog liver Folyl-polyglutamate synthase ChEMBL. 1895294
Km app (binding) = 140 Apparent catalytic rate folylpolyglutamate synthetase ChEMBL. 2738886
Km app (binding) = 234 M Activity(apparent Km ) of the compound was evaluated in vitro by purified mouse liver folate polyglutamate synthetase (FPGS) . ChEMBL. 4009615
Km app (binding) = 1 rel Activity(relative Km ) of the compound was evaluated in vitro by purified mouse liver folate polyglutamate synthetase (FPGS) . ChEMBL. 4009615
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.8856 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.9469 uM PubChem BioAssay. qHTS for Inhibitors of the Phosphatase Activity of Eya2: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Ratio (functional) = 0.054 Ratio between Ki values of CCRF-CEM and CEM/MTX ChEMBL. 8035423
Ratio (binding) = 0.77 It is the ratio of apparent kinetic constant to that of relative maximum velocity ChEMBL. 1895294
Ratio (ADMET) = 1 Ratio of relative Vmax to that of Km values. ChEMBL. 1992148
Relative Vmax (binding) = 1 Activity(relative Vmax) of the compound was evaluated in vitro by purified mouse liver folate polyglutamate synthetase (FPGS) . ChEMBL. 4009615
Relative Vmax (ADMET) = 1 Relative maximum volume distribution of the compound. ChEMBL. 1992148
Tritium release (functional) = 19.1 % Compound was tested for release of tritium from 1 microM [5-3H]-dUMP into water at a con of 0.4 mM and without addition of bovine thymidylate synthase to cell suspension in absence of serine ChEMBL. 1560436
Tritium release (functional) = 20.6 % Compound was tested for release of tritium from 1 microM [5-3H]-dUMP into water at a con of 0.4 mM and without addition of bovine thymidylate synthase to cell suspension in absence of CH2O ChEMBL. 1560436
Tritium release (functional) = 21.8 % Compound was tested for release of tritium from 1 microM [5-3H]-dUMP into water at a conc of 0.4 mM enzyme(bovine thymidylate synthase) was added to cell suspension in presence of CH2O ChEMBL. 1560436
Tritium release (functional) = 24.1 % Compound was tested for release of tritium from 1 microM [5-3H]-dUMP into water at a conc of 0.4 mM enzyme(bovine thymidylate synthase) was added to cell suspension in presence of serine ChEMBL. 1560436
Vmax (binding) = 1 Catalytic rate folylpolyglutamate synthetase ChEMBL. 2738886
Vmax (ADMET) = 61 Maximal elimination rate of metabolism of the compound for hog liver folylpolyglutamate synthetase was evaluated ChEMBL. 2738891
Vmax (ADMET) = 100 Maximal elimination rate of metabolism of the compound for hog liver folylpolyglutamate synthetase was evaluated ChEMBL. 2738891
Vmax (binding) = 80 % Relative maximum velocity of substrate activity for Hog liver Folyl-polyglutamate synthase (relative to control of 50 microM aminopterin) ChEMBL. 1895294

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
single cell organism (CARO:0000064) decreased time (PATO:0000716) bloodstream stage (PLO:0040) Plasmodium falciparum 3944  
Annotator: saralph@unimelb.edu.au Comment: 012/Mar/09 References: 3909555 6375404

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

306 literature references were collected for this gene.

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