Detailed information for compound 1367579

Basic information

Technical information
  • TDR Targets ID: 1367579
  • Name: N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-y l]phenyl]methanesulfonamide
  • MW: 347.435 | Formula: C16H21N5O2S
  • H donors: 1 H acceptors: 4 LogP: 1.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1ccnc(n1)c1cccc(c1)NS(=O)(=O)C
  • InChi: 1S/C16H21N5O2S/c1-20-8-10-21(11-9-20)15-6-7-17-16(18-15)13-4-3-5-14(12-13)19-24(2,22)23/h3-7,12,19H,8-11H2,1-2H3
  • InChiKey: DJNILIVSIUPKPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[4-(4-methyl-1-piperazinyl)-2-pyrimidinyl]phenyl]methanesulfonamide
  • NCGC00011493
  • PCOP-511981

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0042 0.0404
Trypanosoma cruzi cytochrome P450, putative 0.0011 0.011 0.1578
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0011 0.011 0.0233
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0351 0.33
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1227 1
Echinococcus multilocularis 0.0011 0.011 0.0091
Schistosoma mansoni hypothetical protein 0.0041 0.0716 0.0698
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0594 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0351 0.4758
Loa Loa (eye worm) hypothetical protein 0.0035 0.0594 0.6197
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0011 0.011 0.0233
Brugia malayi hypothetical protein 0.0041 0.0716 0.6935
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0213 0.0451
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0351 0.4758
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0351 0.0706
Loa Loa (eye worm) cytochrome P450 0.0011 0.011 0.0978
Mycobacterium ulcerans beta-lactamase 0.0035 0.0594 0.1224
Loa Loa (eye worm) hypothetical protein 0.0035 0.0594 0.6197
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0011 0.011 0.0193
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0011 0.011 0.0193
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0594 0.6197
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0787 0.0769
Mycobacterium ulcerans hypothetical protein 0.0023 0.0351 0.0706
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0101 0.0082
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0011 0.011 0.1578
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0351 0.33
Echinococcus multilocularis geminin 0.0164 0.3244 0.3231
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0232 0.3703
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0011 0.011 0.0193
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0351 0.4758
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0019 0.0041
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0019 0.0041
Loa Loa (eye worm) hypothetical protein 0.0035 0.0594 0.6197
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0011 0.011 0.0233
Leishmania major cytochrome p450-like protein 0.0011 0.011 0.0903
Schistosoma mansoni cytochrome P450 0.0011 0.011 0.0091
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0011 0.011 0.0233
Onchocerca volvulus 0.0035 0.0594 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0011 0.011 0.0233
Loa Loa (eye worm) hypothetical protein 0.0023 0.0351 0.3573
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.011 0.0978
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0011 0.011 0.1578
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0011 0.011 0.0193
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0019 0.0041
Mycobacterium leprae putative cytochrome p450 0.0011 0.011 0.0193
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0594 0.126
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0011 0.011 0.0233
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1388 0.1372
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0594 1
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0019 0.0041
Brugia malayi beta-lactamase 0.0035 0.0594 0.5722
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0594 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0787 0.0769
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0351 0.33
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0011 0.011 0.0193
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0787 0.0769
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0594 0.126
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.1024 0.1006
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0351 0.0706
Loa Loa (eye worm) beta-lactamase 0.0035 0.0594 0.6197
Loa Loa (eye worm) hypothetical protein 0.0017 0.0232 0.2294
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.1024 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0594 0.5722
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0351 0.0744
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0351 0.33
Brugia malayi cytochrome P450 0.0011 0.011 0.0903
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0787 0.0769
Trypanosoma brucei cytochrome P450, putative 0.0011 0.011 0.1578
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0011 0.011 0.0233
Schistosoma mansoni cpg binding protein 0.0035 0.0592 0.0574
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0011 0.011 0.0193
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0011 0.011 0.0193
Onchocerca volvulus 0.0035 0.0594 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0594 0.126
Loa Loa (eye worm) hypothetical protein 0.0023 0.0351 0.3573
Loa Loa (eye worm) hypothetical protein 0.0017 0.0232 0.2294
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0058 0.0039
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0213 0.0451
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0351 0.0706
Trypanosoma cruzi cytochrome P450, putative 0.0011 0.011 0.1578
Loa Loa (eye worm) hypothetical protein 0.0035 0.0594 0.6197
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0594 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0011 0.011 0.0233
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0011 0.011 0.0233
Entamoeba histolytica hypothetical protein 0.0041 0.0716 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0031 0.051 0.8535
Mycobacterium tuberculosis Conserved protein 0.0035 0.0594 0.126
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0011 0.011 0.0233
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0011 0.011 0.0233
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0594 1
Schistosoma mansoni hypothetical protein 0.0011 0.011 0.0091
Loa Loa (eye worm) hypothetical protein 0.0035 0.0594 0.6197
Entamoeba histolytica hypothetical protein 0.0041 0.0716 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0213 0.0451
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0058 0.0039
Trichomonas vaginalis helicase, putative 0.0008 0.0042 0.0404
Mycobacterium tuberculosis Conserved protein 0.0035 0.0594 0.126
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0011 0.011 0.0233
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0787 0.0769
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0019 0.0041
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0351 0.33
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0232 0.0492
Brugia malayi beta-lactamase family protein 0.0035 0.0594 0.5722
Echinococcus granulosus cytochrome P450 2K1 0.0011 0.011 0.0091
Onchocerca volvulus 0.0035 0.0592 0.9964
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0594 0.126
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0042 0.0404
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0011 0.011 0.0193
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0011 0.011 0.0903
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0031 0.051 0.1045
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0042 0.0404
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.1024 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.4434 0.9404
Loa Loa (eye worm) CYP4Cod1 0.0011 0.011 0.0978
Plasmodium falciparum carbamoyl phosphate synthetase 0.0031 0.051 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0042 0.0404
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0042 0.0404
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0011 0.011 0.0193
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0594 0.0576
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0011 0.011 0.0193
Onchocerca volvulus 0.0023 0.0351 0.5766
Mycobacterium leprae Probable lipase LipE 0.0035 0.0594 0.1224
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0011 0.011 0.0193
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0594 0.0576
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0594 0.126
Mycobacterium tuberculosis Conserved protein 0.0035 0.0594 0.126
Loa Loa (eye worm) hypothetical protein 0.0023 0.0351 0.3573
Loa Loa (eye worm) hypothetical protein 0.0017 0.0232 0.2294
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0236 0.4715 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0042 0.0404
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0019 0.0041
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0011 0.011 0.0233
Loa Loa (eye worm) hypothetical protein 0.0017 0.0232 0.2294
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0011 0.011 0.0193
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0594 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0011 0.011 0.0193
Toxoplasma gondii ABC1 family protein 0.0035 0.0594 0.4757
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0042 0.0404
Entamoeba histolytica hypothetical protein 0.0041 0.0716 1
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0716 0.0698
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.1024 0.1006
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0101 0.0884
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0947 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0213 0.0451
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0042 0.0404
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0594 0.0576
Brugia malayi Cytochrome P450 family protein 0.0048 0.087 0.8468
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0594 0.1224
Brugia malayi CXXC zinc finger family protein 0.0035 0.0592 0.5701
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.1024 0.2139
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0058 0.0039
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0011 0.011 0.0233
Echinococcus granulosus cpg binding protein 0.0037 0.0632 0.0614
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0011 0.011 0.0193
Echinococcus multilocularis cpg binding protein 0.0037 0.0632 0.0614
Trichomonas vaginalis esterase, putative 0.0035 0.0594 1
Mycobacterium leprae Conserved hypothetical protein 0.0011 0.011 0.0193
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0011 0.011 0.1578
Leishmania major hypothetical protein, conserved 0.0035 0.0594 0.5722
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0042 0.0404
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0351 0.0744
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0042 0.0404
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0787 0.7641
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0011 0.011 0.0233
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0351 0.0706
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0592 0.6174
Toxoplasma gondii carbamoylphosphate synthetase 0.0031 0.051 0.406
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0351 0.0706
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0716 0.0698
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0042 0.0404
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0594 0.1224
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0042 0.0404
Loa Loa (eye worm) hypothetical protein 0.0035 0.0594 0.6197
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0042 0.0404
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0011 0.011 0.0193
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0351 0.0706
Loa Loa (eye worm) hypothetical protein 0.0017 0.0232 0.2294
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0019 0.0041
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0042 0.0404
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0098 0.0789
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0232 0.0453
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0351 0.33
Schistosoma mansoni hypothetical protein 0.0164 0.3244 0.3231
Leishmania major carbamoyl-phosphate synthase, putative 0.0031 0.051 0.4884
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0019 0.0041
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0019 0.0041
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.1024 0.2139
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0058 0.0039
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0011 0.011 0.0193
Schistosoma mansoni hypothetical protein 0.0494 1 1
Schistosoma mansoni hypothetical protein 0.0164 0.3244 0.3231
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0236 0.4715 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0594 0.0576
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0011 0.011 0.0193
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0011 0.011 0.0193
Leishmania major cytochrome p450-like protein 0.0011 0.011 0.0903
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0011 0.011 0.0233
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0351 0.0706
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0594 0.126
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0101 0.0082
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0594 0.1224
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0011 0.011 0.0233
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0787 0.0769
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0594 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0716 0.0698
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.087 0.9169
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0236 0.4715 1
Schistosoma mansoni cpg binding protein 0.0037 0.0632 0.0614
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0236 0.4715 1
Entamoeba histolytica hypothetical protein 0.0041 0.0716 1
Schistosoma mansoni cpg binding protein 0.0037 0.0632 0.0614
Brugia malayi beta-lactamase family protein 0.0035 0.0594 0.5722
Brugia malayi Cytochrome P450 family protein 0.0011 0.011 0.0903
Onchocerca volvulus 0.0035 0.0594 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0042 0.0404
Schistosoma mansoni aspartate carbamoyltransferase 0.0031 0.051 0.0492
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0011 0.011 0.1578
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0232 0.5
Echinococcus granulosus geminin 0.0164 0.3244 0.3231
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0042 0.0404
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0787 0.0769
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.1024 0.2171
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0011 0.011 0.0233
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0019 0.0041
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.1024 0.1006
Mycobacterium ulcerans lipase LipD 0.0035 0.0594 0.1224
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0011 0.011 0.0233
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0232 0.4338
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0594 1
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0594 0.126
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.011 0.0978
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0011 0.011 0.0193
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0351 0.0706
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0011 0.011 0.0233
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0351 0.0706
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0058 0.0039
Brugia malayi Cytochrome P450 family protein 0.0011 0.011 0.0903
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0011 0.011 0.0193
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0011 0.011 0.0193
Mycobacterium ulcerans hypothetical protein 0.0035 0.0594 0.1224
Onchocerca volvulus 0.001 0.0096 0.1338
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0787 0.8274
Leishmania major cytochrome p450-like protein 0.0011 0.011 0.0903
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0594 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0019 0.0041
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0042 0.0404
Brugia malayi Cytochrome P450 family protein 0.0011 0.011 0.0903
Toxoplasma gondii cytochrome p450 superfamily protein 0.0011 0.011 0.0751

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-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No 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-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 25.11886432 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) = 25.11886432 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
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 25.1189 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 25.1189 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 (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] 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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