Detailed information for compound 1052468

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.868 | Formula: C17H19ClFN3O2S
  • H donors: 0 H acceptors: 3 LogP: 2.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)F)C(c1cccnc1)N1CCN(CC1)S(=O)(=O)C
  • InChi: 1S/C17H19ClFN3O2S/c1-25(23,24)22-9-7-21(8-10-22)17(13-3-2-6-20-12-13)15-5-4-14(18)11-16(15)19/h2-6,11-12,17H,7-10H2,1H3
  • InChiKey: ASMCJZUIBCOFEO-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 cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 5 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 5 502 aa 458 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi steroid hormone receptor 0.0151899 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0151899 1 1
Schistosoma mansoni nuclear hormone receptor 0.0151899 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.00802457 0.107081 0.107081
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.00802457 0.107081 0.107081
Echinococcus multilocularis thyroid hormone receptor alpha 0.0151899 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0151899 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.0151899 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0151899 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0151899 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.00802457 0.107081 0.107081
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0151899 1 1
Schistosoma mansoni thyroid hormone receptor 0.0151899 1 1
Schistosoma mansoni coup transcription factor 0.0151899 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0151899 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0151899 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.00802457 0.107081 0.107081
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0151899 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.00802457 0.107081 0.107081
Brugia malayi ecdysteroid receptor 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0151899 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.00802457 0.107081 0.107081
Onchocerca volvulus Protein ultraspiracle homolog 0.0151899 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0151899 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0151899 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0151899 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0151899 1 1
Onchocerca volvulus 0.0151899 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0151899 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0151899 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0151899 1 1
Brugia malayi hypothetical protein 0.00802457 0.107081 0.107081
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0151899 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0151899 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0151899 1 1
Brugia malayi nuclear receptor NHR-88 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.00802457 0.107081 0.107081
Loa Loa (eye worm) hypothetical protein 0.0151899 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.00802457 0.107081 0.107081
Schistosoma mansoni steroid hormone receptor ad4bp 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0151899 1 1
Echinococcus granulosus FTZ F1 alpha 0.0151899 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0151899 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00802457 0.107081 0.107081
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0151899 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0151899 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.0151899 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0151899 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.00802457 0.107081 0.107081
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.00802457 0.107081 0.107081
Brugia malayi nuclear receptor RXR 0.00802457 0.107081 0.107081
Schistosoma mansoni retinoic acid receptor RXR 0.0151899 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0151899 1 1
Brugia malayi nuclear hormone receptor 0.0151899 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0151899 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0151899 1 1
Brugia malayi hypothetical protein 0.00802457 0.107081 0.107081
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0151899 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0151899 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0151899 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0151899 1 1
Schistosoma mansoni thyroid hormone receptor 0.0151899 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.0151899 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0151899 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0151899 1 1
Loa Loa (eye worm) hypothetical protein 0.00802457 0.107081 0.107081
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0151899 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0151899 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 96 % Antitrypanosomal activity against Trypanosoma cruzi Tulahuen TcVI infected in Swiss mouse model of Chagas disease assessed as decrease in blood parasitemia level at 100 mg/kg once daily for 5 consecutive days through oral gavage starting on day 8 post infection measured 14 days post infection ChEMBL. 23462713
IC50 (functional) = 0.035 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC50 (functional) = 0.035 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infected in rat L6 cells after 96 hrs by colorimetric method ChEMBL. 24304150
IC50 (functional) = 0.035 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen TcVI extracellular trypomastigotes forms transfected with beta-galactosidase gene infected in rat L6 cells assessed as inhibition of parasite growth after 4 days ChEMBL. 23462713
IC50 (functional) = 0.046 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC50 (ADMET) = 1.3 uM Inhibition of CYP3A4/5 in human liver microsomes assessed as reduction in testosterone-beta-hydroxylation ChEMBL. 23462713
IC90 (functional) = 0.11 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC90 (functional) = 0.16 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 23462713

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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