Detailed information for compound 1828960

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.343 | Formula: C19H18Cl2N4O2S
  • H donors: 2 H acceptors: 3 LogP: 4.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H](NS(=O)(=O)c1c(N)cc(cc1Cl)Cl)Cn1cc(c2c1cccc2)C#N
  • InChi: 1S/C19H18Cl2N4O2S/c1-2-14(11-25-10-12(9-22)15-5-3-4-6-18(15)25)24-28(26,27)19-16(21)7-13(20)8-17(19)23/h3-8,10,14,24H,2,11,23H2,1H3/t14-/m0/s1
  • InChiKey: KLTYQAJNDLZNSD-AWEZNQCLSA-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 progesterone receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CYP4Cod1 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
Trypanosoma cruzi cytochrome P450, putative 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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 donovani cytochrome p450-like protein 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
Brugia malayi Cytochrome P450 family 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
Trypanosoma cruzi 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
Loa Loa (eye worm) cytochrome P450 family protein 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
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 brucei 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
Trypanosoma brucei gambiense 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
Candida albicans cytochrome P450 556 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
Brugia malayi Cytochrome P450 family protein 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor-like 1 0.0031 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0031 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 1 1
Schistosoma mansoni coup transcription factor 0.0031 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 1 1
Echinococcus granulosus FTZ F1 alpha 0.0031 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 1 1
Brugia malayi steroid hormone receptor 0.0031 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 1 1
Brugia malayi nuclear receptor RXR 0.0016 0.0808 0.0808
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 1 1
Schistosoma mansoni nuclear hormone receptor 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 1 1
Trypanosoma brucei cytochrome P450, putative 0.0015 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 1 1
Brugia malayi hypothetical protein 0.0016 0.0808 0.0808
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.0808 0.0808
Onchocerca volvulus Bile acid receptor homolog 0.0031 1 0.5
Brugia malayi hypothetical protein 0.0016 0.0808 0.0808
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0016 0.0808 0.0808
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.0808 0.0808
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0031 1 1
Brugia malayi nuclear hormone receptor 0.0031 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0031 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 1 1
Schistosoma mansoni thyroid hormone receptor 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 1 1
Leishmania major cytochrome p450-like protein 0.0015 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0031 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0031 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Schistosoma mansoni thyroid hormone receptor 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 100 mg kg-1 Antiarthritic activity in collagen antibody-induced arthritis mouse model ChEMBL. 24215891
Efficacy (binding) = 87 % Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production at 2000 nM after 24 hrs relative to control ChEMBL. 24215891
IC50 (binding) = 1 nM Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay ChEMBL. 24215891
IC50 (binding) = 7 nM Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs ChEMBL. 24215891
IC50 (binding) = 330 nM Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay ChEMBL. 24215891
IC50 (binding) = 1500 nM Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization competitive binding assay ChEMBL. 24215891
IC50 (ADMET) = 5800 nM Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate ChEMBL. 24215891
T1/2 (ADMET) = 3 min Half life in human liver microsomes ChEMBL. 24215891

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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