Detailed information for compound 224700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.364 | Formula: C19H22Cl2F3N3S
  • H donors: 1 H acceptors: 1 LogP: 6.88 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(Cc1sc(nc1C(F)(F)F)Nc1c(C)cc(cc1Cl)Cl)CC1CC1
  • InChi: 1S/C19H22Cl2F3N3S/c1-3-6-27(9-12-4-5-12)10-15-17(19(22,23)24)26-18(28-15)25-16-11(2)7-13(20)8-14(16)21/h7-8,12H,3-6,9-10H2,1-2H3,(H,25,26)
  • InChiKey: JELCIOWJPUALOT-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 corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.032 0.0251 0.0289
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1796 0.1576 1
Echinococcus multilocularis tar DNA binding protein 0.0115 0.0066 0.0036
Brugia malayi thymidylate synthase 0.8191 0.732 1
Mycobacterium ulcerans thiamine monophosphate kinase 0.0081 0.0035 0.0019
Onchocerca volvulus 0.0316 0.0247 0.0322
Wolbachia endosymbiont of Brugia malayi phosphoribosylformylglycinamidine synthase domain-containing protein 0.0134 0.0084 0.0399
Loa Loa (eye worm) hypothetical protein 0.0245 0.0183 0.0251
Schistosoma mansoni folylpolyglutamate synthase 0.032 0.0251 0.0342
Leishmania major pteridine reductase 1 0.0219 0.0159 0.0138
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.3897 0.3463 0.3449
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0115 0.0066 0.009
Brugia malayi TAR-binding protein 0.0115 0.0066 0.009
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.032 0.0251 0.0289
Brugia malayi Pre-SET motif family protein 0.0143 0.0091 0.0125
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.0146 0.0146
Echinococcus multilocularis geminin 0.0116 0.0067 0.0038
Schistosoma mansoni tar DNA-binding protein 0.0115 0.0066 0.009
Echinococcus multilocularis 0.0134 0.0084 0.006
Plasmodium falciparum selenide water dikinase, putative 0.0134 0.0084 0.0062
Echinococcus granulosus microtubule associated protein 2 0.0473 0.0388 0.0478
Echinococcus granulosus geminin 0.0116 0.0067 0.0038
Mycobacterium ulcerans thymidylate synthase 0.8191 0.732 1
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.032 0.0251 0.0289
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.1175 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0473 0.0388 0.053
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0017 0.0023
Schistosoma mansoni tar DNA-binding protein 0.0115 0.0066 0.009
Schistosoma mansoni selinide water dikinase 0.0134 0.0084 0.0114
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0086 0.004 0.0055
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.032 0.0251 0.0289
Onchocerca volvulus 0.0396 0.0319 0.0421
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0396 0.0319 0.0408
Brugia malayi FolC bifunctional protein 0.032 0.0251 0.0342
Brugia malayi dihydrofolate reductase family protein 0.7725 0.6902 0.9428
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.032 0.0251 0.0229
Leishmania major selenophosphate synthetase, putative 0.0134 0.0084 0.0062
Brugia malayi RNA recognition motif domain containing protein 0.0115 0.0066 0.009
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.1175 1 1
Trypanosoma cruzi selenophosphate synthetase, putative 0.0134 0.0084 0.0062
Brugia malayi RNA binding protein 0.0115 0.0066 0.009
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.7725 0.6902 0.9426
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1796 0.1576 0.213
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.0396 0.0319 0.1914
Schistosoma mansoni tar DNA-binding protein 0.0115 0.0066 0.009
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0086 0.004 0.0055
Mycobacterium leprae PHOSPHORIBOSYLFORMYLGLYCINAMIDINE SYNTHASE II PURL (FGAM SYNTHASE II) 0.0134 0.0084 0.0066
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.0183 0.0251
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0017 0.0023
Chlamydia trachomatis dihydrofolate reductase 0.7725 0.6902 1
Loa Loa (eye worm) TAR-binding protein 0.0115 0.0066 0.009
Schistosoma mansoni tar DNA-binding protein 0.0115 0.0066 0.009
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.032 0.0251 0.0423
Trypanosoma brucei pteridine reductase 1 0.0216 0.0157 0.0135
Schistosoma mansoni tar DNA-binding protein 0.0115 0.0066 0.009
Schistosoma mansoni methionyl-tRNA formyltransferase 0.0065 0.0022 0.0029
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0664 0.056 0.0714
Mycobacterium tuberculosis Phosphoribosylformylglycinamidine synthase II PurL (FGAM synthase II) 0.0134 0.0084 0.0085
Schistosoma mansoni hypothetical protein 0.0116 0.0067 0.0092
Echinococcus granulosus dihydrofolate reductase 0.7725 0.6902 0.9425
Trichomonas vaginalis conserved hypothetical protein 0.3897 0.3463 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.8191 0.732 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.7725 0.6902 0.9427
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0086 0.004 0.0055
Mycobacterium ulcerans phosphoribosylformylglycinamidine synthase II 0.0134 0.0084 0.0085
Onchocerca volvulus 0.8191 0.732 1
Brugia malayi hypothetical protein 0.3897 0.3463 0.4731
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.032 0.0251 0.0229
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.7725 0.6902 0.9427
Loa Loa (eye worm) FolC protein 0.032 0.0251 0.0342
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.032 0.0251 0.0295
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.032 0.0251 0.0314
Loa Loa (eye worm) selenium donor protein 0.0134 0.0084 0.0114
Schistosoma mansoni hypothetical protein 0.0116 0.0067 0.0092
Echinococcus granulosus selenide water dikinase 0.0134 0.0084 0.006
Echinococcus multilocularis thymidylate synthase 0.8191 0.732 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.8191 0.732 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.1175 1 1
Trypanosoma brucei folylpolyglutamate synthase, putative 0.032 0.0251 0.0229
Loa Loa (eye worm) dihydrofolate reductase 0.7725 0.6902 0.9428
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.8191 0.732 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.032 0.0251 0.0328
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0086 0.004 0.0055
Brugia malayi Dihydrofolate reductase 0.7725 0.6902 0.9428
Toxoplasma gondii selenide, water dikinase 0.0134 0.0084 0.0062
Onchocerca volvulus 0.0162 0.0109 0.0134
Trypanosoma cruzi selenophosphate synthetase, putative 0.0134 0.0084 0.0062
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.1175 1 1
Loa Loa (eye worm) thymidylate synthase 0.8191 0.732 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.0146 0.0146
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0143 0.0091 0.0125
Echinococcus granulosus tar DNA binding protein 0.0115 0.0066 0.0036
Loa Loa (eye worm) RNA binding protein 0.0115 0.0066 0.009
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.032 0.0251 0.0229
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0396 0.0319 0.0408
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.032 0.0251 0.0314
Echinococcus multilocularis dihydrofolate reductase 0.7725 0.6902 0.9425
Mycobacterium tuberculosis Hypothetical protein 0.3897 0.3463 0.4715
Trypanosoma brucei Selenophosphate synthetase 2 0.0134 0.0084 0.0062
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0086 0.004 0.0055
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.1175 1 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0396 0.0319 0.0389
Schistosoma mansoni dihydrofolate reductase 0.7725 0.6902 0.9428
Echinococcus multilocularis microtubule associated protein 2 0.0473 0.0388 0.0478
Trypanosoma cruzi folylpolyglutamate synthetase 0.032 0.0251 0.0229
Echinococcus granulosus thymidylate synthase 0.8191 0.732 1
Treponema pallidum folylpolyglutamate synthetase (folC) 0.032 0.0251 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1796 0.1576 0.2115
Plasmodium vivax selenophosphate synthetase, putative 0.0134 0.0084 0.0062
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0262 0.0198 0.0242
Brugia malayi selenium donor protein 0.0134 0.0084 0.0114
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.032 0.0251 0.0229
Leishmania major folylpolyglutamate synthetase 0.032 0.0251 0.0229

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16 nM Binding affinity by displacement of [125I]-Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell. ChEMBL. 14592493
Ki (binding) = 16 nM Binding affinity by displacement of [125I]-Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell. ChEMBL. 14592493

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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