Detailed information for compound 997227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.919 | Formula: C20H19ClF2N6O2S
  • H donors: 2 H acceptors: 6 LogP: 2.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(F)c(c(c1)c1cnc(c(c1)F)[C@H](NC(=O)C1(O)CSCC1)C)c1nnn(n1)C
  • InChi: 1S/C20H19ClF2N6O2S/c1-10(25-19(30)20(31)3-4-32-9-20)17-15(23)5-11(8-24-17)13-6-12(21)7-14(22)16(13)18-26-28-29(2)27-18/h5-8,10,31H,3-4,9H2,1-2H3,(H,25,30)/t10-,20?/m1/s1
  • InChiKey: OIAJNSDRAQOHLV-LZGFGWTLSA-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 bradykinin receptor B1 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) nuclear hormone receptor family member nhr-14 0.001 0.0289 0.047
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0022 0.2468 0.0564
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.2017 0.5
Loa Loa (eye worm) cytochrome P450 0.0022 0.2468 0.4019
Brugia malayi Cytochrome P450 family protein 0.0031 0.4154 0.6606
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.4154 0.6766
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0022 0.2468 0.0564
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0022 0.2468 0.0564
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0289 0.047
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0289 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0022 0.2468 0.0564
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 1 1
Mycobacterium leprae putative cytochrome p450 0.0022 0.2468 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0022 0.2468 0.2108
Mycobacterium leprae Conserved hypothetical protein 0.0022 0.2468 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0289 0.047
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0031 0.4154 0.2677
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0022 0.2468 0.0564
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.4154 0.6766
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0022 0.2468 0.0564
Trichomonas vaginalis ap endonuclease, putative 0.002 0.2017 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0022 0.2468 0.0564
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.2017 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.2017 0.5
Leishmania major cytochrome p450-like protein 0.0022 0.2468 0.0564
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0022 0.2468 0.0564
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0022 0.2468 0.0564
Schistosoma mansoni cytochrome P450 0.0022 0.2468 0.2244
Echinococcus granulosus cytochrome P450 2K1 0.0022 0.2468 0.2244
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0022 0.2468 0.0564
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.2017 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0289 0.047
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0022 0.2468 0.0564
Loa Loa (eye worm) hypothetical protein 0.001 0.0289 0.047
Loa Loa (eye worm) hypothetical protein 0.001 0.0289 0.047
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.4154 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.4154 0.6606
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.2017 0.178
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0022 0.2468 0.0564
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.2017 0.2954
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0022 0.2468 0.0564
Brugia malayi Cytochrome P450 family protein 0.0041 0.614 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0022 0.2468 0.0564
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0022 0.2468 0.2108
Toxoplasma gondii aldehyde dehydrogenase 0.0062 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0289 0.047
Loa Loa (eye worm) CYP4Cod1 0.0031 0.4154 0.6766
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0022 0.2468 0.0564
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.4154 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0022 0.2468 0.0564
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0022 0.2468 0.0564
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0022 0.2468 0.0564
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.2017 0.3286
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.2017 0.178
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 1 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0022 0.2468 0.0564
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0022 0.2468 0.2108
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0289 0.047
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0022 0.2468 0.0564
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0289 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0289 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.2017 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0289 0.047
Schistosoma mansoni aldehyde dehydrogenase 0.0062 1 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0022 0.2468 0.0564
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0022 0.2468 0.0564
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0022 0.2468 0.0564
Trypanosoma brucei cytochrome P450, putative 0.0031 0.4154 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0022 0.2468 0.0564
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0289 0.047
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0022 0.2468 0.0564
Loa Loa (eye worm) hypothetical protein 0.001 0.0289 0.047
Loa Loa (eye worm) hypothetical protein 0.001 0.0289 0.047
Leishmania major cytochrome p450-like protein 0.0031 0.4154 0.2677
Leishmania major cytochrome p450-like protein 0.0022 0.2468 0.0564
Schistosoma mansoni ap endonuclease 0.002 0.2017 0.178
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0022 0.2468 0.0564
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0289 0.047
Schistosoma mansoni aldehyde dehydrogenase 0.0062 1 1
Onchocerca volvulus 0.001 0.0289 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0022 0.2468 0.0564
Brugia malayi Cytochrome P450 family protein 0.0022 0.2468 0.3724
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0022 0.2468 0.0564
Schistosoma mansoni hypothetical protein 0.0022 0.2468 0.2244
Schistosoma mansoni ap endonuclease 0.002 0.2017 0.178
Brugia malayi cytochrome P450 0.0022 0.2468 0.3724
Toxoplasma gondii cytochrome p450 superfamily protein 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0022 0.2468 0.0564
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.2017 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0022 0.2468 0.2108
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0289 0.047
Echinococcus multilocularis 0.0022 0.2468 0.2244
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0022 0.2468 0.0564
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0022 0.2468 0.0564
Loa Loa (eye worm) hypothetical protein 0.001 0.0289 0.047
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0289 0.047
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.2017 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0022 0.2468 0.0564
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0022 0.2468 0.0564
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0041 0.614 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.39 nM Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting ChEMBL. 18722115

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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