Detailed information for compound 87421

Basic information

Technical information
  • TDR Targets ID: 87421
  • Name: [(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-qu inolin-1-yl]-(4-methylphenyl)methanone
  • MW: 356.46 | Formula: C24H24N2O
  • H donors: 1 H acceptors: 1 LogP: 5.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(=O)N1[C@H](C)C[C@@H](c2c1cccc2)Nc1ccccc1
  • InChi: 1S/C24H24N2O/c1-17-12-14-19(15-13-17)24(27)26-18(2)16-22(21-10-6-7-11-23(21)26)25-20-8-4-3-5-9-20/h3-15,18,22,25H,16H2,1-2H3/t18-,22+/m1/s1
  • InChiKey: MUVUKLRYQJFDKC-GCJKJVERSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(p-tolyl)methanone
  • (4-methylphenyl)-[(2R,4S)-2-methyl-4-phenylazanyl-3,4-dihydro-2H-quinolin-1-yl]methanone
  • (4-methylphenyl)-[(2R,4S)-2-methyl-4-(phenylamino)-3,4-dihydro-2H-quinolin-1-yl]methanone
  • ZINC00828359

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Aedes aegypti Ecdysone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major trypanothione reductase 0.0046 0.1649 1
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.1649 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.1649 0.2985
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.4881 0.8837
Loa Loa (eye worm) RNA binding protein 0.0066 0.2781 0.1356
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.5523 1
Treponema pallidum NADH oxidase 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2781 0.3878
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.4881 0.8837
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.4881 0.8837
Plasmodium falciparum thioredoxin reductase 0.0046 0.1649 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.5523 1
Loa Loa (eye worm) hypothetical protein 0.0197 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.2781 0.1356
Trypanosoma brucei trypanothione reductase 0.0046 0.1649 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.1649 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.5523 1
Brugia malayi Thioredoxin reductase 0.0046 0.1649 0.1649
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.2781 0.2781
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.4881 0.8837
Loa Loa (eye worm) hypothetical protein 0.0123 0.5918 0.5112
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.1649 0.5928
Loa Loa (eye worm) TAR-binding protein 0.0066 0.2781 0.1356
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2781 0.3878
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2781 0.3878
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.1649 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0066 0.2781 1
Trichomonas vaginalis mercuric reductase, putative 0.0016 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.5523 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.1649 0.5928
Trichomonas vaginalis glutathione reductase, putative 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2781 0.3878
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0 0.5
Brugia malayi glutathione reductase 0.0046 0.1649 0.1649
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0066 0.2781 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.4881 0.8837
Onchocerca volvulus Bile acid receptor homolog 0.0197 1 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.4881 0.8837
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2781 0.3878
Loa Loa (eye worm) hypothetical protein 0.0123 0.5918 0.5112
Brugia malayi RNA binding protein 0.0066 0.2781 0.2781
Brugia malayi TAR-binding protein 0.0066 0.2781 0.2781
Plasmodium falciparum glutathione reductase 0.0046 0.1649 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Brugia malayi hypothetical protein 0.0123 0.5918 0.5918
Toxoplasma gondii thioredoxin reductase 0.0046 0.1649 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.99 uM Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor ChEMBL. 12749904
EC50 (functional) = 0.99 uM Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor ChEMBL. 12749904
Fold induction (functional) = 64 Fold induction of ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor at 33 uM ChEMBL. 12749904
Fold induction (functional) = 64 Fold induction of ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor at 33 uM ChEMBL. 12749904
Rel Max FI (functional) = 0.42 Ratio of maximal ecdysone-dependent transactivation in cell line expressing Aedes aegypti ecdysone receptor compared to cpd2 ChEMBL. 12749904
Rel Max FI (functional) = 0.42 Ratio of maximal ecdysone-dependent transactivation in cell line expressing Aedes aegypti ecdysone receptor compared to cpd2 ChEMBL. 12749904

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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