Detailed information for compound 1640679

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 272.322 | Formula: C14H12N2O2S
  • H donors: 2 H acceptors: 3 LogP: 3.45 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1[nH]nc(c1Cc1cc2c(s1)cccc2)C
  • InChi: 1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
  • InChiKey: ADYPGEBADRLHCY-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 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Rattus norvegicus Hydroxyacid oxidase 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania mexicana cytochrome p450-like protein 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 b2 precursor Get druggable targets OG5_126945 All targets in OG5_126945
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD2 Get druggable targets OG5_126945 All targets in OG5_126945
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
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
Candida albicans cytochrome P450 56 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
Trypanosoma cruzi cytochrome P450, putative 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium leprae POSSIBLE L-LACTATE DEHYDROGENASE (CYTOCHROME) LLDD2 Get druggable targets OG5_126945 All targets in OG5_126945
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome b2 precursor Get druggable targets OG5_126945 All targets in OG5_126945
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD2 Get druggable targets OG5_126945 All targets in OG5_126945
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 cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Treponema pallidum hypothetical protein Get druggable targets OG5_126945 All targets in OG5_126945
Trypanosoma brucei cytochrome P450, putative 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
Loa Loa (eye worm) hypothetical 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
Leishmania major cytochrome p450-like 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
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD1 Hydroxyacid oxidase 2   353 aa 366 aa 34.7 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Trichomonas vaginalis Maverick transposable element DNA polymerase type B, organellar and viral Hydroxyacid oxidase 2   353 aa 293 aa 21.5 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD1 Hydroxyacid oxidase 2   353 aa 369 aa 34.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0602 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0602 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0602 1 1
Leishmania major hypothetical protein, conserved 0.0214 0.2745 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0214 0.2745 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0214 0.2745 0.2745
Loa Loa (eye worm) hypothetical protein 0.0214 0.2745 0.2745
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0602 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0602 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0214 0.2745 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 0.2745 0.2745
Entamoeba histolytica isopentenyl-diphosphate delta-isomerase, putative 0.0075 0.0136 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0602 1 1
Mycobacterium leprae POSSIBLE L-LACTATE DEHYDROGENASE (CYTOCHROME) LLDD2 0.0209 0.2638 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0602 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0214 0.2745 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0214 0.2745 0.2745
Schistosoma mansoni brg-1 associated factor 0.0602 1 1
Plasmodium vivax hypothetical protein, conserved 0.0602 1 0.5
Leishmania major hypothetical protein, conserved 0.0214 0.2745 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0214 0.2745 0.2745
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0602 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0214 0.2745 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0214 0.2745 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0214 0.2745 1
Trichomonas vaginalis conserved hypothetical protein 0.0602 1 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0602 1 1
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD2 0.0209 0.2638 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0602 1 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0214 0.2745 0.2745
Brugia malayi brahma associated protein 60 kDa 0.0602 1 1
Schistosoma mansoni hypothetical protein 0.0602 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0214 0.2745 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0602 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0602 1 1
Schistosoma mansoni hypothetical protein 0.0602 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0214 0.2745 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0602 1 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0602 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0214 0.2745 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0214 0.2745 0.5
Brugia malayi YY1-associated factor 2 0.0214 0.2745 0.2745
Trypanosoma cruzi hypothetical protein, conserved 0.0214 0.2745 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0214 0.2745 1
Leishmania major hypothetical protein, conserved 0.0214 0.2745 1
Chlamydia trachomatis SWIB complex protein 0.0602 1 0.5
Leishmania major hypothetical protein, conserved 0.0214 0.2745 1
Treponema pallidum hypothetical protein 0.0209 0.2638 0.5
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD2 0.0209 0.2638 1
Loa Loa (eye worm) brahma associated protein 0.0602 1 1
Onchocerca volvulus 0.0602 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0602 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.2745 0.2745
Trypanosoma cruzi WLM domain containing protein, putative 0.0214 0.2745 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 0.2745 0.2745
Leishmania major hypothetical protein, conserved 0.0214 0.2745 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.2745 0.2745
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0214 0.2745 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Induction of PXR at 100 uM ChEMBL. 24900281
Activity (functional) Agonist activity at human GPR109a at 10 uM ChEMBL. 24900281
IC50 (binding) = 0.3 uM Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectrophotometry ChEMBL. 24900281
IC50 (binding) = 0.3 uM Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2 ChEMBL. 22658862
IC50 (ADMET) > 10 uM Inhibition of CYP3A4 ChEMBL. 24900281
IC50 (ADMET) > 10 uM Inhibition of CYP2C9 ChEMBL. 24900281
IC50 (ADMET) > 10 uM Inhibition of CYP2D6 ChEMBL. 24900281
IC50 (ADMET) > 10 uM Inhibition of CYP2C19 ChEMBL. 24900281
IC50 (ADMET) > 10 uM Inhibition of CYP1A2 ChEMBL. 24900281
IC50 (ADMET) > 100 uM Cytotoxicity against human HepG2 cells ChEMBL. 24900281
Inhibition (binding) Inhibition of rat His6-tagged Hao1 expressed in Escherichia coli BL21/DE3 using glcolic acid as substrate at 10 uM measured every 10 secs by spectrophotometry ChEMBL. 24900281
Inhibition (binding) = 8 % Inhibition of human Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2 at 1 uM ChEMBL. 22658862
Inhibition (binding) = 29 % Inhibition of human Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2 at 10 uM ChEMBL. 22658862

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

2 literature references were collected for this gene.

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