Detailed information for compound 1491772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.976 | Formula: C28H25ClN4O3
  • H donors: 1 H acceptors: 4 LogP: 3.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1(CC1)COC1(c2ccc(cc2)Cl)N(Cc2ccc(cc2)n2cnnc2)C(=O)c2c1cccc2
  • InChi: 1S/C28H25ClN4O3/c29-22-9-7-21(8-10-22)28(36-17-27(16-34)13-14-27)25-4-2-1-3-24(25)26(35)33(28)15-20-5-11-23(12-6-20)32-18-30-31-19-32/h1-12,18-19,34H,13-17H2
  • InChiKey: SYQBIWLJTHGBHZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.124 0.1057
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.1068 0.0882
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0335 0.4009 0.3884
Schistosoma mansoni acetolactate synthase 0.0669 0.8477 1
Loa Loa (eye worm) ILVBL protein 0.0474 0.587 1
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0783 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0178 0.0178
Treponema pallidum pyruvate oxidoreductase 0.0114 0.1053 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.1648 0.8552
Mycobacterium ulcerans 2-oxoglutarate ferredoxin oxidoreductase subunit beta 0.0114 0.1053 0.0932
Loa Loa (eye worm) cytochrome P450 family protein 0.0103 0.0909 0.1548
Echinococcus granulosus geminin 0.0179 0.1927 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0253 0.2914 0.5278
Loa Loa (eye worm) CYP4Cod1 0.0045 0.0134 0.0228
Trypanosoma brucei trypanothione reductase 0.005 0.0204 0.0701
Trypanosoma cruzi cytochrome P450, putative 0.0045 0.0134 0.046
Brugia malayi glutathione reductase 0.005 0.0204 0.0204
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0448 0.5521 0.5461
Mycobacterium ulcerans hypothetical protein 0.0253 0.2914 0.2818
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.0139 0.1391 0.0362
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.124 0.1057
Plasmodium vivax acyl-CoA synthetase, putative 0.0448 0.5521 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0253 0.2914 1
Schistosoma mansoni acetolactate synthase 0.0669 0.8477 1
Loa Loa (eye worm) glutathione reductase 0.005 0.0204 0.0348
Schistosoma mansoni hypothetical protein 0.0179 0.1927 0.2273
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.1648 0.1648
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0449 0.5532 0.9424
Brugia malayi Cytochrome P450 family protein 0.0045 0.0134 0.0134
Toxoplasma gondii thioredoxin reductase 0.005 0.0204 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0114 0.1053 0.5
Schistosoma mansoni alpha-glucosidase 0.0136 0.1353 0.1596
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.1068 0.0882
Mycobacterium ulcerans hypothetical protein 0.0783 1 1
Mycobacterium ulcerans acetolactate synthase 0.0448 0.5521 0.5461
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0783 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0204 0.1061
Trypanosoma brucei cytochrome P450, putative 0.0045 0.0134 0.046
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.1068 0.0882
Brugia malayi Cytochrome P450 family protein 0.0045 0.0134 0.0134
Leishmania major trypanothione reductase 0.005 0.0204 0.037
Mycobacterium tuberculosis Probable reductase 0.0115 0.1068 0.0882
Schistosoma mansoni hypothetical protein 0.0179 0.1927 0.2273
Echinococcus multilocularis geminin 0.0179 0.1927 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1053 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.1068 0.0882
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.124 0.1057
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0448 0.5521 0.5461
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0253 0.2914 1
Trypanosoma cruzi cytochrome P450, putative 0.0045 0.0134 0.046
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1648 0.8552
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0178 0.0303
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1053 1
Leishmania major cytochrome p450-like protein 0.0045 0.0134 0.0243
Schistosoma mansoni alpha-glucosidase 0.0136 0.1353 0.1596
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0139 0.1391 0.1274
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0134 0.0228
Brugia malayi Thioredoxin reductase 0.005 0.0204 0.0204
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0114 0.1053 0.0866
Onchocerca volvulus 0.0092 0.0755 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1053 1
Plasmodium falciparum acyl-CoA synthetase 0.0448 0.5521 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0178 0.0303
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0448 0.5521 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.124 0.0192
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1053 1
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0204 0.1061
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0204 0.0701
Brugia malayi Cytochrome P450 family protein 0.0103 0.0909 0.0909
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0783 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.1068 0.0882
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1053 1
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0204 0.0348
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0783 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.1648 0.2807
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0253 0.2914 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0134 0.0228
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0253 0.2914 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1648 0.8552
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0114 0.1053 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0783 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1053 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0783 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0178 0.0178

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 20 uM Inhibition of Mdm2 -p53 protein interaction by ELISA ChEMBL. 21314128

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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