Detailed information for compound 220288

Basic information

Technical information
  • TDR Targets ID: 220288
  • Name: 7-benzyl-2,3-dihydroxy-6-methyl-4-propan-2-yl naphthalene-1-carboxylic acid
  • MW: 350.408 | Formula: C22H22O4
  • H donors: 3 H acceptors: 4 LogP: 5.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2cc1Cc1ccccc1)C(=O)O)O
  • InChi: 1S/C22H22O4/c1-12(2)18-16-9-13(3)15(10-14-7-5-4-6-8-14)11-17(16)19(22(25)26)21(24)20(18)23/h4-9,11-12,23-24H,10H2,1-3H3,(H,25,26)
  • InChiKey: JZNBODXUPHFMIR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 7-benzyl-2,3-dihydroxy-4-isopropyl-6-methyl-naphthalene-1-carboxylic acid
  • 7-benzyl-2,3-dihydroxy-4-isopropyl-6-methyl-1-naphthalenecarboxylic acid
  • 2,3-dihydroxy-6-methyl-7-(phenylmethyl)-4-propan-2-yl-naphthalene-1-carboxylic acid
  • 7-benzyl-2,3-dihydroxy-4-isopropyl-6-methyl-1-naphthoic acid
  • 2,3-dihydroxy-6-methyl-7-(phenylmethyl)-4-propan-2-ylnaphthalene-1-carboxylic acid
  • 2,3-dihydroxy-4-isopropyl-6-methyl-7-(phenylmethyl)naphthalene-1-carboxylic acid
  • 2,3-dihydroxy-4-isopropyl-6-methyl-7-(phenylmethyl)-1-naphthalenecarboxylic acid
  • 7-(benzyl)-2,3-dihydroxy-4-isopropyl-6-methyl-1-naphthoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lactate dehydrogenase B Starlite/ChEMBL References
Homo sapiens lactate dehydrogenase C Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus L lactate dehydrogenase B chain 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
Toxoplasma gondii lactate dehydrogenase LDH1 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
Toxoplasma gondii malate dehydrogenase MDH 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
Schistosoma mansoni 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 berghei L-lactate dehydrogenase 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
Plasmodium berghei malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus multilocularis L lactate dehydrogenase 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
Cryptosporidium parvum lactate dehydrogenase, adjacent gene encodes predicted malate 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
Leishmania braziliensis malate dehydrogenase, putative 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
Echinococcus multilocularis lactate dehydrogenase a Get druggable targets OG5_126911 All targets in OG5_126911
Cryptosporidium hominis malate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Echinococcus granulosus L lactate dehydrogenase 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
Schistosoma mansoni L-lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium yoelii malate dehydrogenase 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
Schistosoma japonicum L-lactate dehydrogenase B chain, 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
Plasmodium falciparum 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
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 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
Echinococcus multilocularis lactate dehydrogenase protein 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
Cryptosporidium hominis lactate dehydrogenase Get druggable targets OG5_126911 All targets in OG5_126911
Neospora caninum Malate dehydrogenase (NAD) (EC 1.1.1.37) (Precursor), related Get druggable targets OG5_126911 All targets in OG5_126911
Toxoplasma gondii lactate dehydrogenase LDH2 Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium knowlesi malate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Brugia malayi lactate dehydrogenase. 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
Theileria parva L-lactate dehydrogenase, putative Get druggable targets OG5_126911 All targets in OG5_126911
Plasmodium vivax 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
Plasmodium yoelii l-lactate 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
Echinococcus granulosus lactate dehydrogenase a 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
Loa Loa (eye worm) hypothetical protein 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
Babesia bovis lactate dehydrogenase 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
Entamoeba histolytica malate dehydrogenase, putative lactate dehydrogenase B 334 aa 300 aa 22.0 %
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
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0149 0.0434 1
Echinococcus granulosus epidermal growth factor receptor 0.0532 0.4788 0.4788
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0149 0.0434 0.0434
Loa Loa (eye worm) hypothetical protein 0.0149 0.0434 0.0434
Leishmania major malate dehydrogenase, putative 0.0111 0 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.099 1 1
Schistosoma mansoni tyrosine kinase 0.0316 0.2336 0.2336
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0149 0.0434 0.0434
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0149 0.0434 0.0434
Schistosoma mansoni tyrosine kinase 0.0526 0.4725 0.4725
Plasmodium vivax hypothetical protein, conserved 0.0149 0.0434 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0149 0.0434 0.0434
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0149 0.0434 0.0434
Schistosoma mansoni tyrosine kinase 0.099 1 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0434 0.0434
Echinococcus multilocularis serotonin transporter 0.0879 0.8735 0.8735
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0149 0.0434 0.0434
Loa Loa (eye worm) hypothetical protein 0.0149 0.0434 0.0434
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0149 0.0434 0.0434
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0149 0.0434 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0149 0.0434 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0149 0.0434 0.0434
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0879 0.8735 0.8735
Loa Loa (eye worm) serotonin transporter b 0.0879 0.8735 0.8735
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0149 0.0434 0.0434
Treponema pallidum sodium- and chloride- dependent transporter 0.0879 0.8735 0.5
Schistosoma mansoni tyrosine kinase 0.0532 0.4788 0.4788
Echinococcus granulosus serotonin transporter 0.0879 0.8735 0.8735
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0879 0.8735 0.8735
Schistosoma mansoni tyrosine kinase 0.0316 0.2336 0.2336
Echinococcus multilocularis sodium and chloride dependent glycine 0.0149 0.0434 0.0434
Schistosoma mansoni sodium-dependent amino acid transporter 0.0149 0.0434 0.0434
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0532 0.4788 0.4788
Schistosoma mansoni tyrosine kinase 0.0526 0.4725 0.4725
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0149 0.0434 0.0434
Loa Loa (eye worm) hypothetical protein 0.0879 0.8735 0.8735
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0149 0.0434 0.0434
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0149 0.0434 0.0434
Schistosoma mansoni tyrosine kinase 0.0526 0.4725 0.4725
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0149 0.0434 0.0434
Echinococcus granulosus sodium and chloride dependent glycine 0.0149 0.0434 0.0434
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0149 0.0434 0.0434
Loa Loa (eye worm) norepinephrine transporter 0.0879 0.8735 0.8735
Toxoplasma gondii hypothetical protein 0.0149 0.0434 1
Brugia malayi hypothetical protein 0.0149 0.0434 0.0434
Echinococcus multilocularis sodium and chloride dependent glycine 0.0149 0.0434 0.0434
Plasmodium falciparum amino acid transporter, putative 0.0149 0.0434 1
Entamoeba histolytica malate dehydrogenase, putative 0.0111 0 0.5
Echinococcus multilocularis 0.0306 0.2223 0.2223
Brugia malayi Protein kinase domain containing protein 0.0316 0.2336 0.2336
Loa Loa (eye worm) solute carrier family 6 member 4 0.0879 0.8735 0.8735
Loa Loa (eye worm) TK/EGFR protein kinase 0.099 1 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0434 0.0434
Loa Loa (eye worm) TK/INSR protein kinase 0.0316 0.2336 0.2336
Echinococcus multilocularis insulin receptor 0.0316 0.2336 0.2336
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0149 0.0434 0.0434
Onchocerca volvulus 0.0879 0.8735 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0316 0.2336 0.2336
Loa Loa (eye worm) hypothetical protein 0.0149 0.0434 0.0434
Toxoplasma gondii hypothetical protein 0.0149 0.0434 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0111 0 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0532 0.4788 0.4788
Echinococcus granulosus insulin receptor 0.0316 0.2336 0.2336
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0149 0.0434 0.5
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0149 0.0434 0.0434
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0149 0.0434 0.0434
Plasmodium vivax amine transporter, putative 0.0149 0.0434 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0149 0.0434 0.0434
Loa Loa (eye worm) hypothetical protein 0.0879 0.8735 0.8735
Loa Loa (eye worm) hypothetical protein 0.0879 0.8735 0.8735
Schistosoma mansoni sodium/chloride dependent transporter 0.0149 0.0434 0.0434
Echinococcus granulosus sodium and chloride dependent glycine 0.0149 0.0434 0.0434
Echinococcus granulosus epidermal growth factor receptor 0.099 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0149 0.0434 0.0434
Schistosoma mansoni tyrosine kinase 0.0532 0.4788 0.4788
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0149 0.0434 0.0434
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0316 0.2336 0.2336
Schistosoma mansoni sodium/chloride dependent transporter 0.0879 0.8735 0.8735
Loa Loa (eye worm) hypothetical protein 0.0149 0.0434 0.0434
Schistosoma mansoni sodium/chloride dependent transporter 0.0149 0.0434 0.0434
Loa Loa (eye worm) hypothetical protein 0.0149 0.0434 0.0434
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0149 0.0434 0.0434
Plasmodium falciparum transporter, putative 0.0149 0.0434 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.2 uM inhibitory activity against Human Lactate Dehydrogenase (LDH-M) ChEMBL. 9748363
Ki (binding) = 0.2 uM inhibitory activity against Human Lactate Dehydrogenase (LDH-M) ChEMBL. 9748363
Ki (binding) = 0.2 uM Competitive inhibition of human LDH5 in presence of NADH ChEMBL. 26340601
Ki (binding) = 0.7 uM inhibitory activity against P. falciparum lactate dehydrogenase (pLDH) ChEMBL. 9748363
Ki (binding) = 0.7 uM inhibitory activity against P. falciparum lactate dehydrogenase (pLDH) ChEMBL. 9748363
Ki (binding) = 7 uM inhibitory activity against Human Lactate Dehydrogenase (LDH-H) ChEMBL. 9748363
Ki (binding) = 7 uM inhibitory activity against Human Lactate Dehydrogenase (LDH-H) ChEMBL. 9748363
Ki (binding) = 7 uM Competitive inhibition of human LDH1 in presence of NADH ChEMBL. 26340601

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.