Detailed information for compound 921198

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.393 | Formula: C19H15NO2S
  • H donors: 1 H acceptors: 3 LogP: 3.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccccc1SC1=C(O)CC(CC1=O)c1ccccc1
  • InChi: 1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2
  • InChiKey: ZIIOGYPKQIDCAA-UHFFFAOYSA-N  

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 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens lactate dehydrogenase C Starlite/ChEMBL References
Homo sapiens lactate dehydrogenase B 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
Neospora caninum Malate dehydrogenase (EC 1.1.1.37), related Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis lactate dehydrogenase protein Get druggable targets OG5_126911 All targets in OG5_126911
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis L lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
Schistosoma japonicum ko:K00016 L-lactate dehydrogenase [EC1.1.1.27], putative Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium vivax malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Schistosoma japonicum ko:K00016 L-lactate dehydrogenase [EC1.1.1.27], putative Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus lactate dehydrogenase protein Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus L lactate dehydrogenase B chain Get druggable targets OG5_126911 All targets in OG5_126911
Loa Loa (eye worm) hypothetical 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
Schistosoma mansoni L-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus multilocularis lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
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 lactate dehydrogenase. Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium berghei L-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium falciparum malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Loa Loa (eye worm) CYP4Cod1 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
Babesia bovis lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium berghei malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium vivax lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
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
Cryptosporidium hominis malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania mexicana malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Cryptosporidium parvum lactate dehydrogenase, adjacent gene encodes predicted malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Schistosoma japonicum L-lactate dehydrogenase A chain, putative Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium knowlesi L-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania major malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis L lactate dehydrogenase B chain Get druggable targets OG5_126911 All targets in OG5_126911
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Neospora caninum Malate dehydrogenase (NAD) (EC 1.1.1.37) (Precursor), related Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium yoelii malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Cryptosporidium hominis lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Toxoplasma gondii lactate dehydrogenase LDH1 Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania donovani malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Neospora caninum Malate dehydrogenase (EC 1.1.1.37), related Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium yoelii l-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii lactate dehydrogenase LDH2 Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania donovani 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
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_126554 All targets in OG5_126554
Echinococcus granulosus L lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania infantum malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Cryptosporidium parvum malate dehydrogenase, adjacent gene encodes predicted lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Toxoplasma gondii malate dehydrogenase MDH Get druggable targets OG5_126911 All targets in OG5_126911
Schistosoma japonicum L-lactate dehydrogenase B chain, putative Get druggable targets OG5_126911 All targets in OG5_126911
Brugia malayi Cytochrome P450 family 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
Theileria parva L-lactate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania braziliensis malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium falciparum L-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Entamoeba histolytica malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Entamoeba histolytica malate dehydrogenase, putative lactate dehydrogenase B 334 aa 300 aa 22.0 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Plasmodium falciparum lactate dehydrogenase, putative lactate dehydrogenase C 332 aa 307 aa 29.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0111 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Brugia malayi Cytochrome P450 family protein 0.004 0.1495 0.1495
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0043 0.1858 1
Plasmodium falciparum malate dehydrogenase 0.0111 1 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0111 1 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0111 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Leishmania major malate dehydrogenase 0.0043 0.1858 0.1858
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Giardia lamblia Malate dehydrogenase 0.0043 0.1858 0.5
Loa Loa (eye worm) malate dehydrogenase 0.0043 0.1858 0.1858
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Chlamydia trachomatis malate dehydrogenase 0.0043 0.1858 0.5
Schistosoma mansoni malate dehydrogenase 0.0111 1 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0111 1 0.5
Trypanosoma brucei cytosolic malate dehydrogenase 0.0043 0.1858 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0043 0.1858 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0043 0.1858 1
Echinococcus granulosus L lactate dehydrogenase 0.0068 0.4822 0.3641
Toxoplasma gondii lactate dehydrogenase LDH1 0.0111 1 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0111 1 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0111 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0043 0.1858 0.1858
Echinococcus granulosus lactate dehydrogenase a 0.0111 1 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0043 0.1858 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0043 0.1858 1
Echinococcus multilocularis lactate dehydrogenase a 0.0111 1 1
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0043 0.1858 0.1858
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0043 0.1858 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0111 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Schistosoma mansoni L-lactate dehydrogenase 0.0111 1 1
Echinococcus multilocularis L lactate dehydrogenase 0.0068 0.4822 0.3641
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0043 0.1858 1
Trypanosoma brucei malate dehydrogenase-related 0.0043 0.1858 1
Echinococcus granulosus lactate dehydrogenase a 0.0111 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0043 0.1858 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Leishmania major glycosomal malate dehydrogenase 0.0043 0.1858 0.1858
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0043 0.1858 1
Leishmania major mitochondrial malate dehydrogenase 0.0043 0.1858 0.1858
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0111 1 1
Echinococcus granulosus lactate dehydrogenase protein 0.0111 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0043 0.1858 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0043 0.1858 1
Leishmania major malate dehydrogenase, putative 0.0043 0.1858 0.1858
Leishmania major malate dehydrogenase, putative 0.0111 1 1
Loa Loa (eye worm) malate dehydrogenase 0.0043 0.1858 0.1858
Echinococcus multilocularis lactate dehydrogenase a 0.0111 1 1
Plasmodium vivax lactate dehydrogenase 0.0111 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0111 1 1
Leishmania major cytosolic malate dehydrogenase 0.0043 0.1858 0.1858
Toxoplasma gondii malate dehydrogenase MDH 0.0111 1 0.5
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0043 0.1858 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0043 0.1858 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.1495 0.1495
Echinococcus multilocularis lactate dehydrogenase protein 0.0111 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0043 0.1858 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0043 0.1858 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0043 0.1858 0.5
Trypanosoma brucei glycosomal malate dehydrogenase 0.0043 0.1858 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 1.6 ml/min.kg Clearance in human liver microsomes at 1 uM up to 60 mins by LC-MS/MS analysis ChEMBL. 25037916
IC50 (binding) = 1.6 uM Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay ChEMBL. 25037916
IC50 (ADMET) > 5 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 25037916
IC50 (ADMET) > 5 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 25037916
IC50 (ADMET) > 5 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 25037916
IC50 (ADMET) > 5 uM Inhibition of CYP1A2 (unknown origin) ChEMBL. 25037916
IC50 (binding) = 11 uM Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay ChEMBL. 25037916
Kd (binding) = 1.5 uM Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay ChEMBL. 25037916

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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