Detailed information for compound 1050376

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.701 | Formula: C12H14ClF3N2
  • H donors: 1 H acceptors: 0 LogP: 2.92 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(C1CC(=NC1Cc1ccccc1)N)(F)F.Cl
  • InChi: 1S/C12H13F3N2.ClH/c13-12(14,15)9-7-11(16)17-10(9)6-8-4-2-1-3-5-8;/h1-5,9-10H,6-7H2,(H2,16,17);1H
  • InChiKey: WHXRIXUDOSLVSA-UHFFFAOYSA-N  


Substructure search Similarity search

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 nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0042 0.0123 0.013
Schistosoma mansoni follistatin 0.0042 0.0123 0.013
Loa Loa (eye worm) hypothetical protein 0.0041 0.0117 0.0122
Loa Loa (eye worm) hypothetical protein 0.0235 0.1429 0.1786
Brugia malayi hypothetical protein 0.0243 0.1485 0.1856
Mycobacterium ulcerans glutaminase 0.1193 0.7908 1
Onchocerca volvulus 0.005 0.0174 0.0785
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0047 0.0159 0.0176
Mycobacterium tuberculosis Probable lipase LipD 0.0235 0.1429 0.1149
Trichomonas vaginalis chromobox protein, putative 0.0077 0.036 0.0455
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0062 0.0256 0.0673
Brugia malayi SPARC precursor 0.0042 0.0123 0.013
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0048 0.0078
Echinococcus granulosus chromobox protein 1 0.0077 0.036 0.0971
Trichomonas vaginalis D-aminoacylase, putative 0.0235 0.1429 0.1807
Schistosoma mansoni agrin 0.0042 0.0123 0.013
Loa Loa (eye worm) hypothetical protein 0.0042 0.0123 0.013
Schistosoma mansoni lamin 0.0088 0.0437 0.0528
Brugia malayi Heterochromatin protein 1 0.0077 0.036 0.043
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0131 0.0463
Brugia malayi beta-NAC-like protein 0.0039 0.01 0.0101
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0235 0.1429 0.1149
Onchocerca volvulus Putative organic anion transporter 0.0062 0.0256 0.1381
Schistosoma mansoni glutaminase 0.1193 0.7908 1
Loa Loa (eye worm) glutaminase 0.1193 0.7908 1
Trypanosoma cruzi transcription factor btf3, putative 0.0039 0.01 0.0647
Echinococcus granulosus Solute carrier organic anion transporter family 0.0062 0.0256 0.0673
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0753 0.0929
Trypanosoma cruzi hypothetical protein, conserved 0.0235 0.1429 1
Toxoplasma gondii protease inhibitor PI2 0.0042 0.0123 0.0547
Echinococcus multilocularis tar DNA binding protein 0.0135 0.0753 0.2097
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.033 0.207 0.2599
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0235 0.1429 0.1786
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0045 0.0057
Leishmania major p450 reductase, putative 0.0027 0.0021 0.0145
Brugia malayi Intermediate filament tail domain containing protein 0.0088 0.0437 0.0528
Brugia malayi secreted modular calcium-binding protein 1 0.0042 0.0123 0.013
Mycobacterium ulcerans hypothetical protein 0.0235 0.1429 0.1786
Loa Loa (eye worm) hypothetical protein 0.0062 0.0256 0.0298
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0123 0.0547
Leishmania major hypothetical protein, conserved 0.0235 0.1429 1
Brugia malayi acetyltransferase, GNAT family protein 0.016 0.0922 0.1143
Echinococcus multilocularis transcription factor btf3 0.0039 0.01 0.0227
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0153 0.0626
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0235 0.1429 0.1786
Mycobacterium leprae conserved hypothetical protein 0.0235 0.1429 1
Echinococcus granulosus geminin 0.0543 0.3513 1
Loa Loa (eye worm) hypothetical protein 0.0235 0.1429 0.1786
Plasmodium vivax basic transcription factor 3b, putative 0.0039 0.01 0.0701
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0157 0.0391
Echinococcus multilocularis geminin 0.0543 0.3513 1
Echinococcus granulosus follistatin 0.0042 0.0123 0.0294
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0753 0.0929
Loa Loa (eye worm) TAR-binding protein 0.0135 0.0753 0.0929
Loa Loa (eye worm) hypothetical protein 0.0034 0.0068 0.006
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0135 0.0753 0.0929
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0235 0.1429 0.1786
Brugia malayi RNA binding protein 0.0135 0.0753 0.0929
Onchocerca volvulus 0.0062 0.0256 0.1381
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.036 0.043
Mycobacterium ulcerans lipase LipD 0.0235 0.1429 0.1786
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0027 0.0021 0.0145
Trypanosoma brucei transcription factor BTF3, putative 0.0039 0.01 0.0564
Echinococcus multilocularis chromobox protein 1 0.0077 0.036 0.0971
Brugia malayi prostaglandin transporter 0.0062 0.0256 0.0298
Echinococcus granulosus lamin dm0 0.0088 0.0437 0.1193
Trypanosoma cruzi MFS transporter, putative 0.0062 0.0256 0.1741
Echinococcus granulosus importin subunit beta 1 0.0031 0.0048 0.0078
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0753 0.0929
Brugia malayi sodium-independent organic anion transporter family protein 0.0062 0.0256 0.0298
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.01 0.0127
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0235 0.1429 0.1786
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.1485 0.4192
Mycobacterium tuberculosis Probable esterase LipL 0.0235 0.1429 0.1149
Brugia malayi hypothetical protein 0.0062 0.0256 0.0298
Loa Loa (eye worm) hypothetical protein 0.0062 0.0256 0.0298
Trichomonas vaginalis chromobox protein, putative 0.0077 0.036 0.0455
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0153 0.0193
Schistosoma mansoni organic anion transporter 0.0062 0.0256 0.0298
Mycobacterium tuberculosis Conserved protein 0.0235 0.1429 0.1149
Loa Loa (eye worm) hypothetical protein 0.0043 0.0128 0.0136
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0131 1
Schistosoma mansoni lamin 0.0088 0.0437 0.0528
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0235 0.1429 0.1149
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.016 0.0922 0.1143
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0048 0.0192
Loa Loa (eye worm) RNA binding protein 0.0135 0.0753 0.0929
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0042 0.0123 0.013
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.0131 1
Trichomonas vaginalis D-aminoacylase, putative 0.0235 0.1429 0.1807
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.1485 0.4192
Brugia malayi intermediate filament protein 0.0088 0.0437 0.0528
Echinococcus multilocularis musashi 0.0088 0.0437 0.1193
Echinococcus multilocularis follistatin 0.0042 0.0123 0.0294
Loa Loa (eye worm) hypothetical protein 0.0062 0.0256 0.0298
Loa Loa (eye worm) hypothetical protein 0.0088 0.0437 0.0528
Onchocerca volvulus Putative organic anion transporter 0.0062 0.0256 0.1381
Trichomonas vaginalis glutaminase, putative 0.1193 0.7908 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.1485 0.1856
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0062 0.0256 0.0673
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0043 0.0128 0.0306
Loa Loa (eye worm) hypothetical protein 0.0235 0.1429 0.1786
Echinococcus multilocularis snurportin 1 0.033 0.207 0.5869
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0123 0.013
Mycobacterium ulcerans multidrug-transport integral membrane protein Mmr 0.0215 0.1297 0.1618
Brugia malayi hypothetical protein 0.0062 0.0256 0.0298
Trypanosoma cruzi hypothetical protein, conserved 0.0235 0.1429 1
Echinococcus granulosus intermediate filament protein 0.0088 0.0437 0.1193
Echinococcus granulosus snurportin 1 0.033 0.207 0.5869
Entamoeba histolytica transcription factor BTF3, putative 0.0039 0.01 0.7502
Onchocerca volvulus 0.0062 0.0256 0.1381
Schistosoma mansoni transcription factor btf3 0.0039 0.01 0.0101
Onchocerca volvulus 0.0088 0.0437 0.2716
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.0157 0.0199
Loa Loa (eye worm) hypothetical protein 0.0042 0.0123 0.013
Trichomonas vaginalis penicillin-binding protein, putative 0.0235 0.1429 0.1807
Loa Loa (eye worm) intermediate filament protein 0.0088 0.0437 0.0528
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0147 0.0835 0.1032
Onchocerca volvulus 0.0235 0.1429 1
Loa Loa (eye worm) acetyltransferase 0.016 0.0922 0.1143
Onchocerca volvulus 0.0235 0.1429 1
Entamoeba histolytica hypothetical protein 0.0039 0.01 0.7502
Echinococcus granulosus beta LACTamase domain containing family member 0.0235 0.1429 0.4033
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.01 0.0127
Toxoplasma gondii transporter, major facilitator family protein 0.0062 0.0256 0.1505
Echinococcus multilocularis lamin 0.0088 0.0437 0.1193
Mycobacterium ulcerans beta-lactamase 0.0235 0.1429 0.1786
Plasmodium falciparum importin beta, putative 0.0031 0.0048 0.2462
Schistosoma mansoni hypothetical protein 0.0543 0.3513 0.4428
Schistosoma mansoni survival motor neuron protein 0.005 0.0174 0.0195
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0042 0.0123 0.013
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0131 0.0165
Loa Loa (eye worm) hypothetical protein 0.0062 0.0256 0.0298
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0123 0.0547
Onchocerca volvulus 0.0088 0.0437 0.2716
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0048 0.0192
Trypanosoma brucei hypothetical protein, conserved 0.0235 0.1429 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0131 0.0165
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0123 0.0547
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0008 0.001
Schistosoma mansoni importin beta-1 0.0031 0.0048 0.0034
Schistosoma mansoni hypothetical protein 0.0057 0.0225 0.0259
Plasmodium vivax hypothetical protein, conserved 0.0235 0.1429 1
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0753 0.0929
Echinococcus granulosus transcription factor btf3 0.0039 0.01 0.0227
Mycobacterium leprae Probable lipase LipE 0.0235 0.1429 1
Brugia malayi beta-lactamase family protein 0.0235 0.1429 0.1786
Mycobacterium tuberculosis Probable lipase LipE 0.0235 0.1429 0.1149
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 0.0021 0.0088
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0027 0.0021 0.0088
Onchocerca volvulus 0.0062 0.0256 0.1381
Echinococcus multilocularis chromobox protein 1 0.0077 0.036 0.0971
Loa Loa (eye worm) hypothetical protein 0.0087 0.0426 0.0514
Echinococcus granulosus lamin 0.0088 0.0437 0.1193
Loa Loa (eye worm) hypothetical protein 0.0235 0.1429 0.1786
Brugia malayi sodium-independent organic anion transporter family protein 0.0062 0.0256 0.0298
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0123 0.0547
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0235 0.1429 0.1786
Loa Loa (eye worm) glutaminase 2 0.1193 0.7908 1
Plasmodium falciparum basic transcription factor 3b, putative 0.0039 0.01 0.7219
Echinococcus multilocularis lamin dm0 0.0088 0.0437 0.1193
Onchocerca volvulus Putative organic anion transporter 0.0062 0.0256 0.1381
Schistosoma mansoni chromobox protein 0.0077 0.036 0.043
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0157 0.0793
Echinococcus granulosus tar DNA binding protein 0.0135 0.0753 0.2097
Schistosoma mansoni tar DNA-binding protein 0.0135 0.0753 0.0929
Mycobacterium ulcerans esterase/lipase LipP 0.0235 0.1429 0.1786
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.0131 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0157 0.0793
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.0157 0.0199
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0157 0.11
Mycobacterium tuberculosis Conserved protein 0.0235 0.1429 0.1149
Loa Loa (eye worm) ICD-1 protein 0.0039 0.01 0.0101
Loa Loa (eye worm) agrin synaptic family protein 0.0042 0.0123 0.013
Toxoplasma gondii NAC domain-containing protein 0.0039 0.01 0.0379
Brugia malayi cytoplasmic intermediate filament protein 0.0047 0.0159 0.0176
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0008 0.001
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0008 0.001
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0088 0.0437 0.0528
Mycobacterium ulcerans lipoprotein LpqF 0.0071 0.0317 0.0376
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0045 0.0057
Leishmania major importin beta-1 subunit, putative 0.0025 0.0008 0.0058
Brugia malayi RNA recognition motif domain containing protein 0.0135 0.0753 0.0929
Plasmodium vivax importin-beta 2, putative 0.0031 0.0048 0.0334
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0153 0.0193
Onchocerca volvulus 0.0235 0.1429 1
Schistosoma mansoni hypothetical protein 0.0543 0.3513 0.4428
Loa Loa (eye worm) hypothetical protein 0.0043 0.0131 0.014
Brugia malayi Importin beta-1 subunit 0.0031 0.0048 0.0034
Trypanosoma cruzi transcription factor btf3, putative 0.0039 0.01 0.0647
Brugia malayi chromobox protein homolog 3 0.0043 0.0131 0.014
Loa Loa (eye worm) hypothetical protein 0.0031 0.0048 0.0034
Schistosoma mansoni organic anion transporter 0.0062 0.0256 0.0298
Echinococcus granulosus agrin 0.0042 0.0123 0.0294
Mycobacterium ulcerans multidrugs-transport integral membrane protein Mmr-like 0.0856 0.5627 0.7108
Loa Loa (eye worm) hypothetical protein 0.0062 0.0256 0.0298
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0027 0.0021 0.0145
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0062 0.0256 0.0673
Echinococcus multilocularis beta LACTamase domain containing family member 0.0235 0.1429 0.4033
Leishmania major basic transcription factor 3a, putative 0.0039 0.01 0.0701
Echinococcus granulosus histone acetyltransferase KAT2B 0.0156 0.0892 0.2494
Echinococcus multilocularis expressed protein 0.0042 0.0123 0.0294
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0062 0.0256 0.0298
Toxoplasma gondii ABC1 family protein 0.0235 0.1429 1
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0147 0.0835 0.0535
Trichomonas vaginalis esterase, putative 0.0235 0.1429 0.1807
Trichomonas vaginalis penicillin-binding protein, putative 0.0235 0.1429 0.1807
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.016 0.0922 0.2581
Onchocerca volvulus 0.0062 0.0256 0.1381
Echinococcus multilocularis agrin 0.0042 0.0123 0.0294
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.01 0.0127
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0042 0.0123 0.013
Brugia malayi RNA, U transporter 1 0.0088 0.0433 0.0523
Brugia malayi glutaminase DH11.1 0.1193 0.7908 1
Brugia malayi beta-lactamase family protein 0.0235 0.1429 0.1786
Loa Loa (eye worm) hypothetical protein 0.0042 0.0123 0.013
Schistosoma mansoni hypothetical protein 0.033 0.207 0.2599
Schistosoma mansoni intermediate filament proteins 0.0088 0.0437 0.0528
Onchocerca volvulus 0.0042 0.0123 0.0409
Trichomonas vaginalis D-aminoacylase, putative 0.0235 0.1429 0.1807
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0042 0.0123 0.013
Trypanosoma brucei beta lactamase 0.0071 0.0317 0.2103
Mycobacterium tuberculosis Conserved protein 0.0235 0.1429 0.1149
Loa Loa (eye worm) hypothetical protein 0.0235 0.1429 0.1786
Loa Loa (eye worm) hypothetical protein 0.0041 0.0117 0.0122
Schistosoma mansoni chromobox protein 0.0077 0.036 0.043
Trichomonas vaginalis sulfite reductase, putative 0.0027 0.0021 0.0026
Schistosoma mansoni hypothetical protein 0.005 0.0174 0.0195
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0043 0.0128 0.0306
Echinococcus granulosus chromobox protein 1 0.0077 0.036 0.0971
Mycobacterium tuberculosis Probable hydrolase 0.0235 0.1429 0.1149
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 0.0021 0.0088
Loa Loa (eye worm) hypothetical protein 0.0062 0.0256 0.0298
Brugia malayi beta-lactamase 0.0235 0.1429 0.1786
Brugia malayi sodium-independent organic anion transporter family protein 0.0062 0.0256 0.0298
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0174 0.0195
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0235 0.1429 0.1149
Brugia malayi TAR-binding protein 0.0135 0.0753 0.0929
Loa Loa (eye worm) hypothetical protein 0.0235 0.1429 0.1786
Loa Loa (eye worm) beta-lactamase 0.0235 0.1429 0.1786
Trypanosoma cruzi p450 reductase, putative 0.0027 0.0021 0.0088
Loa Loa (eye worm) hypothetical protein 0.0062 0.0256 0.0298
Onchocerca volvulus 0.0062 0.0256 0.1381

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12.1 uM Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase ChEMBL. 9733492
IC50 (binding) = 22 uM Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS) ChEMBL. 9733492
IC50 (binding) = 38.3 uM Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase ChEMBL. 9733492
IC50 (binding) = 74 uM Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS) ChEMBL. 9733492
IC50 (binding) = 1010 uM Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS) ChEMBL. 9733492
IC50 (binding) = 2920 uM Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS) ChEMBL. 9733492

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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