Detailed information for compound 1209938

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 597.827 | Formula: C24H14Cl3F3N6OS
  • H donors: 0 H acceptors: 5 LogP: 7.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)c1c(c2nnc(s2)C)c(nn1c1ccc(cc1Cl)Cl)c1nnc(o1)C1(CC1)C(F)(F)F
  • InChi: 1S/C24H14Cl3F3N6OS/c1-11-31-33-21(38-11)17-18(20-32-34-22(37-20)23(8-9-23)24(28,29)30)35-36(16-7-6-14(26)10-15(16)27)19(17)12-2-4-13(25)5-3-12/h2-7,10H,8-9H2,1H3
  • InChiKey: NGSOCOIQUOQTQO-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
Rattus norvegicus Cannabinoid CB1 receptor 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
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0623 0.1218
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.0778 0.1347
Loa Loa (eye worm) hypothetical protein 0.0014 0.0081 0.0103
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0343 0.1996
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0064 0.1153 0.1087
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.0295 0.0576
Echinococcus multilocularis inositol monophosphatase 1 0.0072 0.1345 0.1279
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0209 0.0617
Loa Loa (eye worm) RNA binding protein 0.0127 0.252 0.4921
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.0311 0.041
Echinococcus granulosus neuropeptide receptor A26 0.0476 1 1
Mycobacterium ulcerans polyketide synthase 0.0024 0.0311 0.1459
Echinococcus granulosus intermediate filament protein 0.0028 0.0381 0.0309
Loa Loa (eye worm) hypothetical protein 0.0247 0.5091 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.1153 0.2221
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0623 0.404
Trichomonas vaginalis inositol monophosphatase, putative 0.0072 0.1345 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0075 0.0091
Schistosoma mansoni survival motor neuron protein 0.005 0.0871 0.2079
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0623 0.1028
Mycobacterium ulcerans polyketide synthase 0.0026 0.0343 0.1727
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0064 0.1153 0.1087
Brugia malayi latrophilin 2 splice variant baaae 0.0137 0.2736 0.5276
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.0569 0.1111
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0623 0.1218
Loa Loa (eye worm) hypothetical protein 0.0013 0.0064 0.0069
Echinococcus granulosus lamin 0.0028 0.0381 0.0309
Echinococcus multilocularis lamin 0.0028 0.0381 0.0309
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.252 0.4842
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0065 0.1182 0.2309
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0623 0.4669
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0072 0.1345 1
Schistosoma mansoni hypothetical protein 0.0064 0.1153 0.3279
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0343 0.1727
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0871 0.1533
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0064 0.1153 0.1087
Loa Loa (eye worm) hypothetical protein 0.0027 0.037 0.0674
Schistosoma mansoni tar DNA-binding protein 0.0127 0.252 0.9082
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0127 0.0579
Echinococcus multilocularis tar DNA binding protein 0.0127 0.252 0.2464
Echinococcus multilocularis neuropeptide s receptor 0.0476 1 1
Echinococcus granulosus lamin dm0 0.0028 0.0381 0.0309
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0201 0.41 0.8043
Loa Loa (eye worm) TAR-binding protein 0.0127 0.252 0.4921
Schistosoma mansoni hypothetical protein 0.0137 0.2736 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0017 0.0164 0.032
Mycobacterium ulcerans thioesterase 0.002 0.0224 0.0741
Loa Loa (eye worm) hypothetical protein 0.0039 0.0623 0.1174
Echinococcus multilocularis survival motor neuron protein 1 0.0247 0.5091 0.5054
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0224 0.0856
Onchocerca volvulus 0.0042 0.0697 0.7076
Loa Loa (eye worm) hypothetical protein 0.0039 0.0623 0.1174
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.0569 0.359
Loa Loa (eye worm) hypothetical protein 0.0039 0.0623 0.1174
Onchocerca volvulus 0.0039 0.0623 0.5835
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.0295 0.0576
Schistosoma mansoni tar DNA-binding protein 0.0127 0.252 0.9082
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.252 0.4921
Brugia malayi beta-lactamase family protein 0.0039 0.0623 0.1037
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0343 0.1996
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0623 0.1218
Schistosoma mansoni hypothetical protein 0.0064 0.1153 0.3279
Loa Loa (eye worm) hypothetical protein 0.0201 0.41 0.8043
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0086 0.0167
Brugia malayi TAR-binding protein 0.0127 0.252 0.4842
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0209 0.0617
Schistosoma mansoni inositol monophosphatase 0.0072 0.1345 0.4091
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0381 0.0695
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0623 0.1174
Mycobacterium tuberculosis Conserved protein 0.0039 0.0623 0.1218
Toxoplasma gondii ABC1 family protein 0.0039 0.0623 0.4415
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.0729 0.7622
Schistosoma mansoni hypothetical protein 0.005 0.0871 0.2079
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0224 0.0437
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.0311 0.1686
Echinococcus multilocularis GPCR, family 2 0.0064 0.1153 0.1087
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0072 0.1345 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.016 0.0833
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0065 0.1182 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0343 0.1727
Mycobacterium ulcerans beta-lactamase 0.0039 0.0623 0.404
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0381 0.0695
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0064 0.1153 0.1087
Brugia malayi hypothetical protein 0.0247 0.5091 1
Echinococcus granulosus inositol monophosphatase 1 0.0072 0.1345 0.1279
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0311 0.1459
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0276 0.054
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0072 0.1345 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0248 0.5118 1
Echinococcus granulosus tar DNA binding protein 0.0127 0.252 0.2464
Loa Loa (eye worm) hypothetical protein 0.0041 0.0665 0.1257
Schistosoma mansoni hypothetical protein 0.0064 0.1153 0.3279
Loa Loa (eye worm) hypothetical protein 0.0013 0.0064 0.0069
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0623 0.1218
Schistosoma mansoni tar DNA-binding protein 0.0127 0.252 0.9082
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0072 0.1345 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0623 0.1037
Brugia malayi Latrophilin receptor protein 2 0.0064 0.1153 0.21
Echinococcus multilocularis lamin dm0 0.0028 0.0381 0.0309
Loa Loa (eye worm) beta-lactamase 0.0039 0.0623 0.1174
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0623 0.1218
Loa Loa (eye worm) hypothetical protein 0.0137 0.2736 0.5348
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0623 0.1218
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0623 0.5
Brugia malayi beta-lactamase 0.0039 0.0623 0.1037
Brugia malayi beta-lactamase family protein 0.0039 0.0623 0.1037
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0064 0.1153 0.21
Onchocerca volvulus 0.005 0.0871 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0381 0.0551
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0343 0.1996
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0072 0.1345 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0381 0.0695
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0343 0.067
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0276 0.0489
Loa Loa (eye worm) hypothetical protein 0.0039 0.0623 0.1174
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0343 0.2247
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0072 0.1345 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0106 0.0153
Schistosoma mansoni inositol monophosphatase 0.0072 0.1345 0.4091
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0311 0.0607
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0623 0.1218
Brugia malayi Inositol-1 0.0072 0.1345 0.2484
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0343 0.067
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0311 0.1459
Brugia malayi Calcitonin receptor-like protein seb-1 0.0201 0.41 0.8012
Mycobacterium ulcerans thioesterase TesA 0.002 0.0224 0.0741
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0623 0.0553
Loa Loa (eye worm) latrophilin receptor protein 2 0.0064 0.1153 0.2221
Brugia malayi intermediate filament protein 0.0028 0.0381 0.0551
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0072 0.1345 1
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0623 0.404
Brugia malayi RNA binding protein 0.0127 0.252 0.4842
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.0311 0.1686
Onchocerca volvulus 0.0039 0.0623 0.5835
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0072 0.1345 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0311 0.1459
Mycobacterium tuberculosis Conserved protein 0.0039 0.0623 0.1218
Echinococcus granulosus GPCR family 2 0.0064 0.1153 0.1087
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.0311 0.0607
Loa Loa (eye worm) inositol-1 0.0072 0.1345 0.2599
Loa Loa (eye worm) hypothetical protein 0.0039 0.0623 0.1174
Echinococcus multilocularis musashi 0.0028 0.0381 0.0309
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0311 0.1459
Mycobacterium tuberculosis Conserved protein 0.0039 0.0623 0.1218
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0304 0.0543
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0276 0.0341
Echinococcus granulosus survival motor neuron protein 1 0.0247 0.5091 0.5054
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0623 0.1028
Schistosoma mansoni tar DNA-binding protein 0.0127 0.252 0.9082
Mycobacterium ulcerans hypothetical protein 0.0039 0.0623 0.404
Loa Loa (eye worm) hypothetical protein 0.0039 0.0623 0.1174
Onchocerca volvulus 0.0028 0.0381 0.176
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0209 0.0714
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0036 0.0569 0.1111
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.0569 0.4148
Onchocerca volvulus 0.0039 0.0623 0.5835
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0072 0.1345 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0311 0.0607
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0623 0.0553
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0072 0.1345 1
Schistosoma mansoni tar DNA-binding protein 0.0127 0.252 0.9082
Mycobacterium ulcerans lipase LipD 0.0039 0.0623 0.404
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0201 0.41 0.8012
Echinococcus multilocularis neuropeptide receptor A26 0.0476 1 1
Onchocerca volvulus 0.0028 0.0381 0.176
Mycobacterium leprae Probable lipase LipE 0.0039 0.0623 0.4669
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0216 0.0421
Schistosoma mansoni hypothetical protein 0.0064 0.1153 0.3279
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0343 0.067

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.14 nM Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane ChEMBL. 19850473

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

No literature references available for this target.

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