Detailed information for compound 1734588

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.309 | Formula: C21H13Cl2FN2O3S
  • H donors: 1 H acceptors: 3 LogP: 5.6 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)S(=O)(=O)Nc1ccc(c(c1)F)Oc1cnc2c(c1)cccc2
  • InChi: 1S/C21H13Cl2FN2O3S/c22-14-5-8-21(17(23)10-14)30(27,28)26-15-6-7-20(18(24)11-15)29-16-9-13-3-1-2-4-19(13)25-12-16/h1-12,26H
  • InChiKey: ZTGVHNBZFLSODQ-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 peroxisome proliferator-activated receptor gamma 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 donovani cytochrome p450-like protein 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
Loa Loa (eye worm) hypothetical 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
Loa Loa (eye worm) 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
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 congolense cytochrome P450, putative 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
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
Leishmania mexicana 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 cruzi 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
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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Leishmania major 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
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
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0081 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0.0081 1
Echinococcus multilocularis hedgehog 0.0746 0.4675 0.4673
Echinococcus multilocularis microtubule associated protein 2 0.1578 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.0136 0.0133
Echinococcus multilocularis smoothened 0.034 0.2077 0.2075
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0082 0.0431 0.0429
Loa Loa (eye worm) hypothetical protein 0.0203 0.12 0.5907
Loa Loa (eye worm) hypothetical protein 0.0203 0.12 0.5907
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0015 0.0003 0.0018
Echinococcus granulosus smoothened 0.034 0.2077 0.2075
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0136 0.0846
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.0404 0.2516
Loa Loa (eye worm) hypothetical protein 0.0028 0.0081 0.0401
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0015 0.0003 0.0014
Brugia malayi hypothetical protein 0.0028 0.0086 0.0537
Loa Loa (eye worm) hypothetical protein 0.0078 0.0404 0.1986
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0037 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0136 0.0133
Schistosoma mansoni hypothetical protein 0.0543 0.3379 0.3377
Loa Loa (eye worm) hypothetical protein 0.0028 0.0081 0.0401
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0252 0.1568
Schistosoma mansoni hypothetical protein 0.0078 0.0404 0.0401
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0114 0.0634 0.3121
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0086 1
Echinococcus granulosus Desert hedgehog protein 0.0746 0.4675 0.4673
Loa Loa (eye worm) hypothetical protein 0.0028 0.0081 0.0401
Entamoeba histolytica hypothetical protein 0.0082 0.0431 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0.0081 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.0081 0.9466
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0081 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0136 0.0133
Schistosoma mansoni cellular tumor antigen P53 0.0056 0.026 0.0257
Brugia malayi MH2 domain containing protein 0.0134 0.0763 0.4755
Loa Loa (eye worm) hypothetical protein 0.0021 0.0037 0.0181
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0.0081 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0037 0.0181
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0081 0.5
Brugia malayi Hint module family protein 0.0203 0.12 0.7485
Schistosoma mansoni transcription factor LCR-F1 0.0082 0.0431 0.0429
Loa Loa (eye worm) hypothetical protein 0.0333 0.2032 1
Echinococcus multilocularis GPCR, family 2 0.0036 0.0136 0.0133
Loa Loa (eye worm) hypothetical protein 0.0021 0.0037 0.0181
Echinococcus granulosus tumor protein p63 0.038 0.2333 0.233
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0015 0.0003 0.0014
Loa Loa (eye worm) hypothetical protein 0.0114 0.0634 0.3121
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0015 0.0003 0.0018
Brugia malayi Hint module family protein 0.0203 0.12 0.7485
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0136 0.0133
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0136 0.0846
Schistosoma mansoni hypothetical protein 0.0036 0.0136 0.0133
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.0081 0.9466
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0081 0.0508
Brugia malayi hypothetical protein 0.0082 0.0431 0.2689
Echinococcus multilocularis tumor protein p63 0.038 0.2333 0.233
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0081 0.0508
Loa Loa (eye worm) hypothetical protein 0.0021 0.0037 0.0181
Schistosoma mansoni hypothetical protein 0.0054 0.0252 0.0249
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0136 0.0133
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.0081 0.9466
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0.0081 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0081 1
Echinococcus granulosus survival motor neuron protein 1 0.0266 0.1604 0.1601
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.0763 0.3753
Loa Loa (eye worm) hypothetical protein 0.0036 0.0136 0.0668
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0136 0.0668
Loa Loa (eye worm) hypothetical protein 0.0266 0.1604 0.7892
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0114 0.0634 0.3955
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0.0081 1
Leishmania major hypothetical protein, conserved 0.0028 0.0086 1
Onchocerca volvulus 0.0054 0.0252 0.9508
Brugia malayi Calcitonin receptor-like protein seb-1 0.0114 0.0634 0.3955
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.0763 0.3753
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0082 0.0431 0.0429
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0086 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0086 1
Echinococcus granulosus GPCR family 2 0.0036 0.0136 0.0133
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0081 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.026 0.1281
Schistosoma mansoni microtubule-associated protein tau 0.1578 1 1
Onchocerca volvulus 0.0056 0.026 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0136 0.0133
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0086 1
Entamoeba histolytica hypothetical protein 0.0082 0.0431 1
Schistosoma mansoni hypothetical protein 0.0036 0.0136 0.0133
Mycobacterium ulcerans hypothetical protein 0.0028 0.0081 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.0037 0.139
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0086 1
Schistosoma mansoni survival motor neuron protein 0.0054 0.0252 0.0249
Brugia malayi hypothetical protein 0.0018 0.0022 0.0137
Entamoeba histolytica hypothetical protein 0.0082 0.0431 1
Echinococcus multilocularis survival motor neuron protein 1 0.0266 0.1604 0.1601
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0021 0.0037 0.4524
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0086 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0086 0.0424
Entamoeba histolytica hypothetical protein 0.0082 0.0431 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0081 1
Schistosoma mansoni hypothetical protein 0.0082 0.0431 0.0429
Loa Loa (eye worm) hypothetical protein 0.0021 0.0037 0.0181
Brugia malayi hypothetical protein 0.0266 0.1604 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0086 1
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0081 0.0508

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 102 % Antidiabetic activity in KKAy diabetic mouse model assessed as body weight gain at 30 mg/kg/day administered through feeding for 3 days measured on day 4 relative to vehicle-treated control ChEMBL. 23294830
IC50 (binding) = 0.04 uM Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay ChEMBL. 23294830
IC50 (ADMET) = 10 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 23294830

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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