Detailed information for compound 202405

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.533 | Formula: C24H23N5O8S
  • H donors: 6 H acceptors: 10 LogP: 1.07 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)c1c(O)nc(nc1CC2)N
  • InChi: 1S/C24H23N5O8S/c25-24-27-17-8-4-12-3-7-15(11-16(12)20(17)22(33)28-24)38(36,37)29-14-5-1-13(2-6-14)21(32)26-18(23(34)35)9-10-19(30)31/h1-3,5-7,11,18,29H,4,8-10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/m0/s1
  • InChiKey: UCOXRAFKABNQQG-SFHVURJKSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thymidylate synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum 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
Plasmodium knowlesi 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
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related 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
Leishmania donovani dihydrofolate reductase-thymidylate 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
Leishmania mexicana dihydrofolate reductase-thymidylate synthase 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
Echinococcus granulosus 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
Brugia malayi thymidylate synthase 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
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-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
Theileria parva dihydrofolate reductase-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
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Cryptosporidium hominis chain A, crystal structure of Dhfr 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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 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
Plasmodium yoelii 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
Plasmodium falciparum bifunctional dihydrofolate reductase-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
Echinococcus multilocularis 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
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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus mitogen activated protein kinase 3 0.006 0.1129 0.0771
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.4702 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.1129 0.233
Trypanosoma cruzi metacaspase, putative 0.0052 0.0921 0.1884
Trichomonas vaginalis CMGC family protein kinase 0.006 0.1129 0.3315
Trypanosoma brucei metacaspase 0.0052 0.0921 0.1884
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0695 0.14
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0695 0.14
Schistosoma mansoni caspase-3 (C14 family) 0.0137 0.3169 0.6448
Mycobacterium ulcerans thymidylate synthase 0.0195 0.4702 1
Schistosoma mansoni caspase-7 (C14 family) 0.0137 0.3169 0.6448
Loa Loa (eye worm) hypoxia-induced factor 1 0.0176 0.4208 0.895
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0195 0.4702 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.0697 0.0011
Trypanosoma brucei protein kinase, putative 0.006 0.1129 0.233
Schistosoma mansoni aryl hydrocarbon receptor 0.0057 0.1057 0.1553
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0043 0.0697 0.0717
Loa Loa (eye worm) inositol-1 0.0043 0.0695 0.1479
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0043 0.0092
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0195 0.4702 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0052 0.0921 0.1726
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0052 0.0921 0.1726
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0195 0.4702 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0137 0.3169 0.2894
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0052 0.0921 0.0563
Brugia malayi bHLH-PAS transcription factor 0.0042 0.0666 0.1418
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.0695 0.5
Brugia malayi hypoxia-induced factor 1 0.0176 0.4208 0.895
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0052 0.0921 0.0563
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0697 0.1403
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0052 0.0921 0.1726
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0052 0.0921 0.0563
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0043 0.0697 0.0322
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.006 0.1129 0.233
Brugia malayi intermediate filament protein 0.0032 0.0387 0.0823
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0052 0.0921 0.1726
Loa Loa (eye worm) hypothetical protein 0.0052 0.0921 0.1959
Loa Loa (eye worm) hypothetical protein 0.0032 0.0387 0.0823
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0695 0.14
Echinococcus multilocularis tumor protein p63 0.0395 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0195 0.4702 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.006 0.1129 0.233
Echinococcus granulosus caspase 8 0.0052 0.0921 0.0555
Echinococcus granulosus caspase 3 0.0085 0.1802 0.1472
Mycobacterium ulcerans putative regulatory protein 0.0042 0.0666 0.1338
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0137 0.3169 0.2894
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0043 0.0697 0.0322
Schistosoma mansoni single-minded 0.0057 0.1057 0.1553
Trypanosoma brucei metacaspase MCA2 0.0052 0.0921 0.1884
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.006 0.1129 0.233
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0093 0.2003 0.4206
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.4702 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0043 0.0697 0.0322
Trypanosoma cruzi metacaspase, putative 0.0052 0.0921 0.1884
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0043 0.0697 0.0322
Schistosoma mansoni serine/threonine protein kinase 0.006 0.1129 0.1719
Loa Loa (eye worm) hypothetical protein 0.0043 0.0697 0.1482
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0362 0.077
Brugia malayi Cytochrome P450 family protein 0.0019 0.0043 0.0092
Onchocerca volvulus 0.0195 0.4702 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1082 0.2302
Onchocerca volvulus Cell death protein 3 homolog 0.01 0.2195 0.4189
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0921 0.1726
Echinococcus granulosus caspase 0.0137 0.3169 0.2894
Echinococcus multilocularis caspase 3 0.0085 0.1802 0.1472
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0195 0.4702 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.4599 0.9782
Trichomonas vaginalis CMGC family protein kinase 0.006 0.1129 0.3315
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.1129 0.233
Schistosoma mansoni hypothetical protein 0.0048 0.0827 0.102
Brugia malayi hypothetical protein 0.0191 0.4599 0.9782
Echinococcus granulosus apoptotic protease activating factor 1 0.0048 0.0827 0.0458
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.006 0.1129 0.233
Echinococcus multilocularis thymidylate synthase 0.0195 0.4702 0.4488
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0052 0.0921 0.1726
Onchocerca volvulus 0.0048 0.0827 0.102
Echinococcus granulosus caspase 2 0.01 0.2195 0.188
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0697 0.0011
Echinococcus multilocularis transfer RNA-Lys 0.0042 0.0666 0.0291
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0921 0.1726
Trypanosoma brucei metacaspase MCA3 0.0052 0.0921 0.1884
Brugia malayi PAS domain containing protein 0.0057 0.1057 0.2249
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.006 0.1129 0.233
Onchocerca volvulus 0.0058 0.1082 0.1611
Brugia malayi thymidylate synthase 0.0195 0.4702 1
Echinococcus granulosus mitogen activated protein kinase 0.006 0.1129 0.0771
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0052 0.0921 0.1726
Brugia malayi Cytochrome P450 family protein 0.0031 0.0362 0.077
Loa Loa (eye worm) hypothetical protein 0.0031 0.0372 0.0791
Schistosoma mansoni inositol monophosphatase 0.0043 0.0695 0.0714
Trichomonas vaginalis CMGC family protein kinase 0.006 0.1129 0.3315
Trypanosoma cruzi metacaspase, putative 0.0052 0.0921 0.1884
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0052 0.0921 0.1237
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0043 0.0697 0.0717
Echinococcus multilocularis mitogen activated protein kinase 3 0.006 0.1129 0.0771
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0387 0.0823
Trichomonas vaginalis CMGC family protein kinase 0.006 0.1129 0.3315
Brugia malayi hypothetical protein 0.0048 0.0827 0.1759
Onchocerca volvulus 0.0042 0.0666 0.0648
Echinococcus multilocularis caspase 0.0137 0.3169 0.2894
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0387 0.0823
Mycobacterium tuberculosis Hypothetical protein 0.0093 0.2003 0.3458
Echinococcus multilocularis apoptotic protease activating factor 1 0.0048 0.0827 0.0458
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0921 0.1726
Echinococcus multilocularis caspase 8 0.0052 0.0921 0.0555
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0195 0.4702 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0921 0.1726
Brugia malayi MAP kinase sur-1 0.006 0.1129 0.2401
Loa Loa (eye worm) hypothetical protein 0.0048 0.0827 0.1759
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0697 0.1403
Schistosoma mansoni cellular tumor antigen P53 0.0058 0.1082 0.1611
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0695 0.0321
Echinococcus granulosus ubiquitin specific protease 41 0.0043 0.0697 0.0322
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.006 0.1129 0.2401
Trypanosoma brucei metacaspase 5, putative 0.0052 0.0921 0.1884
Trypanosoma brucei Metacaspase-4 0.0052 0.0921 0.1884
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0921 0.1726
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0043 0.0092
Schistosoma mansoni inositol monophosphatase 0.0043 0.0695 0.0714
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0695 0.0321
Brugia malayi hypothetical protein 0.0093 0.2003 0.4259
Echinococcus multilocularis caspase 2 0.01 0.2195 0.188
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0052 0.0921 0.1726
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0043 0.0697 0.1482
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.006 0.1129 0.1082
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0052 0.0921 0.1959
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.0695 0.14
Leishmania major metacaspase, putative 0.0052 0.0921 0.1884
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0043 0.0697 0.1403
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0043 0.0092
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.0697 0.1403
Trypanosoma cruzi metacaspase, putative 0.0052 0.0921 0.1884
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0043 0.0697 1
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.2003 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0921 0.1726
Loa Loa (eye worm) hypothetical protein 0.01 0.2195 0.4668
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0195 0.4702 1
Echinococcus granulosus thymidylate synthase 0.0195 0.4702 0.4488
Echinococcus multilocularis mitogen activated protein kinase 0.006 0.1129 0.0771
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0695 0.14
Echinococcus multilocularis ubiquitin specific protease 41 0.0043 0.0697 0.0322
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.0697 0.0011
Giardia lamblia Kinase, CMGC MAPK 0.006 0.1129 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0052 0.0921 0.1726
Echinococcus granulosus single minded 2 0.0042 0.0666 0.0291
Trypanosoma cruzi metacaspase 5, putative 0.0052 0.0921 0.1884
Brugia malayi Cell death protein 3 precursor 0.01 0.2195 0.4668
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0387 0.0823
Brugia malayi Inositol-1 0.0043 0.0695 0.1479
Brugia malayi Cytochrome P450 family protein 0.0019 0.0043 0.0092
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0052 0.0921 0.1726
Trypanosoma cruzi metacaspase 5, putative 0.0052 0.0921 0.1884
Schistosoma mansoni caspase-7 (C14 family) 0.01 0.2195 0.4189
Loa Loa (eye worm) thymidylate synthase 0.0195 0.4702 1

Activities

Activity type Activity value Assay description Source Reference
CCCT (functional) = 0.65 uM Cell culture cytotoxicity of MCF-7 breast adenocarcinoma cells ChEMBL. 8230138
CCCT (functional) = 0.65 uM Cell culture cytotoxicity of MCF-7 breast adenocarcinoma cells ChEMBL. 8230138
CCCT (functional) = 2.4 uM Cell culture cytotoxicity of MOLT-4 T-cell leukemia cells ChEMBL. 8230138
CCCT (functional) = 2.4 uM Cell culture cytotoxicity of MOLT-4 T-cell leukemia cells ChEMBL. 8230138
CCCT (functional) = 7.9 uM Cell culture cytotoxicity of SW480 colon adenocarcinoma cells ChEMBL. 8230138
CCCT (functional) = 7.9 uM Cell culture cytotoxicity of SW480 colon adenocarcinoma cells ChEMBL. 8230138
Ki (binding) = 0.0025 uM Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells ChEMBL. 8230138
Ki (binding) = 0.0025 uM Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells ChEMBL. 8230138
Ki (functional) = 42 uM Inhibition constant against the transport of [3H]- methotrexate (MTX) by MOLT-4 T-cell ChEMBL. 8230138
Ki (functional) = 42 uM Inhibition constant against the transport of [3H]- methotrexate (MTX) by MOLT-4 T-cell ChEMBL. 8230138
Km (functional) = 7 uM Cytotoxicity constant for partially purified hog liver folylpolyglutamate synthetase (FPGS) ChEMBL. 8230138
V/K (ADMET) = 16.4 Ratio of relative velocity to that of the cytotoxicity constant ChEMBL. 8230138
Vm rel (ADMET) = 115 % Velocity compared to a control 50 microM aminopterin run on each test ChEMBL. 8230138

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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