Detailed information for compound 1213229

Basic information

Technical information
  • TDR Targets ID: 1213229
  • Name: (4-pyrimidin-2-yl-4,9-diazaspiro[5.5]undecan- 9-yl)-(thiadiazol-4-yl)methanone
  • MW: 344.435 | Formula: C16H20N6OS
  • H donors: 0 H acceptors: 5 LogP: 1.76 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1csnn1)N1CCC2(CC1)CCCN(C2)c1ncccn1
  • InChi: 1S/C16H20N6OS/c23-14(13-11-24-20-19-13)21-9-4-16(5-10-21)3-1-8-22(12-16)15-17-6-2-7-18-15/h2,6-7,11H,1,3-5,8-10,12H2
  • InChiKey: GGOVVCBTBXZHTQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-(2-pyrimidinyl)-4,9-diazaspiro[5.5]undecan-9-yl]-(4-thiadiazolyl)methanone
  • (4-pyrimidin-2-yl-4,9-diazaspiro[5.5]undecan-9-yl)-(1,2,3-thiadiazol-4-yl)methanone
  • NCGC00011006
  • PCOP-335861

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Cytochrome P450 family protein 0.0028 0.076 0.0722
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0752 0.3115
Loa Loa (eye worm) hypothetical protein 0.002 0.0496 0.0457
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0017 0.0372 0.145
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0622 0.0583
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.2332 0.931
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0017 0.0372 0.145
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0071 0.235 0.9644
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.2324 1
Loa Loa (eye worm) RNA binding protein 0.0073 0.2436 0.2404
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.0457 0.1965
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0123 0.0341
Mycobacterium leprae putative cytochrome p450 0.0017 0.0372 0.4656
Leishmania major cytochrome p450-like protein 0.0017 0.0372 0.145
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0578 0.2243
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.2324 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0017 0.0372 0.145
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0008 0.0041 0.0177
Brugia malayi Cytochrome P450 family protein 0.0028 0.076 0.0722
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0017 0.0372 0.1601
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0017 0.0372 0.1601
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0017 0.0372 0.4605
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0048 0.0031
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0017 0.0372 0.1601
Loa Loa (eye worm) hypothetical protein 0.0021 0.0498 0.0459
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0496 0.185
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0017 0.0372 0.145
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0041 0.0177
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0017 0.0372 0.1601
Loa Loa (eye worm) hypothetical protein 0.0021 0.0498 0.0459
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0041 0.0177
Schistosoma mansoni bromodomain containing protein 0.0075 0.2502 1
Onchocerca volvulus 0.0027 0.0752 0.7697
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0041 0.0177
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0017 0.0372 0.145
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2436 0.9729
Brugia malayi Bromodomain containing protein 0.0089 0.3 0.2971
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0041 0.0347
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0017 0.0372 0.1601
Echinococcus multilocularis tar DNA binding protein 0.0073 0.2436 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0578 0.5
Echinococcus granulosus tar DNA binding protein 0.0073 0.2436 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.0457 0.1965
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0498 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0578 0.7469
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0752 0.3115
Schistosoma mansoni hypothetical protein 0.0017 0.0372 0.1345
Schistosoma mansoni zinc finger protein 0.0025 0.0646 0.2459
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.1271 0.5138
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2436 0.9729
Schistosoma mansoni cpg binding protein 0.0033 0.0965 0.3754
Brugia malayi CXXC zinc finger family protein 0.0033 0.0965 0.0928
Loa Loa (eye worm) hypothetical protein 0.0082 0.2749 0.2719
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.2324 1
Brugia malayi Bromodomain containing protein 0.0044 0.1372 0.1336
Echinococcus granulosus zinc finger protein 0.0025 0.0646 0.2528
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2157 0.9267
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0017 0.0372 0.1601
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0752 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0017 0.0372 0.1601
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.076 0.0722
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0752 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0017 0.0372 0.145
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.2324 0.9276
Loa Loa (eye worm) hypothetical protein 0.0021 0.0498 0.0459
Loa Loa (eye worm) hypothetical protein 0.0021 0.0498 0.0459
Loa Loa (eye worm) hypothetical protein 0.0027 0.0752 0.0714
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0017 0.0372 0.145
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0017 0.0372 0.4605
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0578 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.1116 0.4488
Brugia malayi F/Y-rich N-terminus family protein 0.0012 0.0199 0.0159
Echinococcus multilocularis methyl CpG binding domain protein 2 0.002 0.047 0.179
Plasmodium vivax acyl-CoA synthetase, putative 0.0021 0.0498 0.8504
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0017 0.0372 0.1601
Mycobacterium ulcerans hypothetical protein 0.0027 0.0752 0.3115
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0752 0.3115
Loa Loa (eye worm) hypothetical protein 0.0044 0.1375 0.1339
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.0498 0.8504
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0578 0.7469
Schistosoma mansoni zinc finger protein 0.0018 0.0395 0.1439
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0017 0.0372 0.4605
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0017 0.0372 0.1601
Brugia malayi RNA binding protein 0.0073 0.2436 0.2404
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.0457 0.1965
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.002 0.0496 0.1901
Loa Loa (eye worm) CYP4Cod1 0.0028 0.076 0.0722
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0752 0.3115
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.076 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0041 0.0177
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.0752 1
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0496 0.0456
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0017 0.0372 0.1601
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0965 0.0928
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0048 0.0031
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0017 0.0372 0.145
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0071 0.235 0.9644
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.2324 1
Onchocerca volvulus 0.0033 0.0965 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0752 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0752 0.0714
Schistosoma mansoni cpg binding protein 0.0037 0.1116 0.4366
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.2324 0.9276
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.2324 1
Trypanosoma cruzi ISWI complex protein 0.0018 0.0395 0.4924
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0048 0.0031
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0008 0.0041 0.0177
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.1217 0.1181
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0752 0.3115
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0017 0.0372 0.1601
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Leishmania major cytochrome p450-like protein 0.0028 0.076 0.3149
Trypanosoma cruzi ISWI complex protein 0.0018 0.0395 0.4924
Echinococcus granulosus cpg binding protein 0.0037 0.1116 0.4488
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0752 0.3115
Mycobacterium leprae Conserved hypothetical protein 0.0017 0.0372 0.4656
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0017 0.0372 0.1601
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0578 0.7469
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0017 0.0372 0.1601
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0752 0.0714
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0578 0.2352
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0028 0.0772 0.2971
Toxoplasma gondii cytochrome p450 superfamily protein 0.0017 0.0372 0.145
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0017 0.0372 0.145
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0578 0.7551
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0008 0.0041 0.0177
Brugia malayi TAR-binding protein 0.0073 0.2436 0.2404
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2436 0.9729
Loa Loa (eye worm) hypothetical protein 0.0011 0.0133 0.0093
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0578 0.2243
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0008 0.0041 0.0177
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0752 0.3115
Echinococcus granulosus fetal alzheimer antigen falz 0.0028 0.0772 0.3054
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0017 0.0372 0.145
Brugia malayi PHD-finger family protein 0.0031 0.0873 0.0835
Schistosoma mansoni hypothetical protein 0.0018 0.0395 0.1439
Toxoplasma gondii exonuclease III APE 0.0023 0.0578 0.2352
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0017 0.0372 0.145
Loa Loa (eye worm) hypothetical protein 0.0047 0.1475 0.144
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0041 0.0347
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0752 0.0714
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0008 0.0041 0.0177
Loa Loa (eye worm) hypothetical protein 0.0027 0.0752 0.0714
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0017 0.0372 0.1601
Trypanosoma brucei cytochrome P450, putative 0.0028 0.076 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0017 0.0372 0.1601
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0123 0.0341
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0017 0.0372 0.145
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.2324 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0017 0.0372 0.145
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0578 0.0539
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.076 0.3149
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0021 0.0498 0.2
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2436 0.9729
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.0457 0.1965
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.1271 0.5138
Echinococcus multilocularis 0.0017 0.0372 0.1383
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0017 0.0372 0.145
Schistosoma mansoni hypothetical protein 0.0024 0.0622 0.2359
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0752 0.3115
Leishmania major hypothetical protein, conserved 0.0018 0.0395 0.1551
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0017 0.0372 0.145
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0578 0.0539
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0048 0.0031
Trypanosoma brucei ISWI complex protein 0.0018 0.0395 0.4924
Echinococcus granulosus methyl CpG binding domain protein 2 0.002 0.047 0.179
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0752 1
Loa Loa (eye worm) cytochrome P450 0.0017 0.0372 0.0332
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0017 0.0372 0.1601
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0008 0.0041 0.0177
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0578 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0017 0.0372 0.145
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.076 0.0722
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0017 0.0372 0.1601
Loa Loa (eye worm) histone methyltransferase 0.001 0.0123 0.0082
Leishmania major cytochrome p450-like protein 0.0017 0.0372 0.145
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0017 0.0372 0.1601
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0752 0.3115
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0578 0.2352
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0496 0.185
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2436 0.9729
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0578 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.2324 0.9534
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0048 0.003
Loa Loa (eye worm) hypothetical protein 0.0051 0.1626 0.1592
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0578 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.076 1
Echinococcus multilocularis zinc finger protein 0.0025 0.0646 0.2528
Schistosoma mansoni ap endonuclease 0.0023 0.0578 0.2182
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.2436 0.2404
Schistosoma mansoni cytochrome P450 0.0017 0.0372 0.1345
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0017 0.0372 0.145
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0752 0.0714
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0752 0.3237
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0578 0.2488
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0578 1
Schistosoma mansoni cpg binding protein 0.0037 0.1116 0.4366
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0017 0.0372 0.1601
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.2436 0.2404
Echinococcus granulosus histone lysine methyltransferase setb 0.002 0.0496 0.1901
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0017 0.0372 0.4605
Brugia malayi cytochrome P450 0.0017 0.0372 0.0332
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0017 0.0372 0.145
Loa Loa (eye worm) hypothetical protein 0.0021 0.0498 0.0459
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.047 0.1741
Loa Loa (eye worm) TAR-binding protein 0.0073 0.2436 0.2404
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0578 1
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.0372 0.1383
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0017 0.0372 0.145
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0498 0.2142
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.2324 0.9534
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0752 0.3115
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0017 0.0372 0.145
Brugia malayi Cytochrome P450 family protein 0.0017 0.0372 0.0332
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0752 0.3237
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0008 0.0041 0.0177
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0028 0.0772 0.3054
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.047 0.1741
Brugia malayi Cytochrome P450 family protein 0.004 0.1217 0.1181
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0017 0.0372 0.145
Schistosoma mansoni ap endonuclease 0.0023 0.0578 0.2182
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0017 0.0372 0.1601

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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