Detailed information for compound 1494048

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 572.648 | Formula: C33H36N2O7
  • H donors: 2 H acceptors: 2 LogP: 5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Nc1cccc(c1)CCN1CCCC1
  • InChi: 1S/C33H36N2O7/c1-38-27-13-20(14-28(39-2)32(27)36)29-22-15-25-26(42-18-41-25)16-23(22)31(24-17-40-33(37)30(24)29)34-21-7-5-6-19(12-21)8-11-35-9-3-4-10-35/h5-7,12-16,24,29-31,34,36H,3-4,8-11,17-18H2,1-2H3/t24-,29+,30-,31+/m0/s1
  • InChiKey: LUCIGVCINIIYFX-QIXIFPRPSA-N  

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
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.007 0.1769 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0125 0.4798 0.4798
Echinococcus granulosus geminin 0.0167 0.7167 1
Echinococcus multilocularis geminin 0.0167 0.7167 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.3729 0.3454
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.4387 0.414
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0218 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.007 0.1769 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.3729 0.3454
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0125 0.481 0.9179
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.007 0.1769 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.3729 0.3454
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.3729 0.3454
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0218 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.4387 0.4387
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0093 0.3041 0.2735
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0218 1 1
Schistosoma mansoni hypothetical protein 0.0167 0.7167 0.5068
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0218 1 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0125 0.4798 0.4798
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.007 0.1769 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.3729 0.3729
Mycobacterium tuberculosis Probable reductase 0.0106 0.3729 0.3454
Toxoplasma gondii thioredoxin reductase 0.0046 0.0421 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.4387 0.414
Mycobacterium ulcerans hypothetical protein 0.0218 1 1
Schistosoma mansoni hypothetical protein 0.0167 0.7167 0.5068
Mycobacterium ulcerans acetolactate synthase 0.0125 0.4798 0.4798
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.3729 0.3454
Schistosoma mansoni acetolactate synthase 0.0186 0.8231 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0125 0.4798 1
Plasmodium falciparum acyl-CoA synthetase 0.0125 0.4798 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.4387 0.414
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0218 1 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.007 0.1769 0.308
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0218 1 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0125 0.4798 1
Mycobacterium ulcerans hypothetical protein 0.007 0.1769 0.1769
Loa Loa (eye worm) ILVBL protein 0.0132 0.5202 1
Schistosoma mansoni acetolactate synthase 0.0186 0.8231 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.39 nM Cytotoxicity against human KB cells after 72 hrs by MTT assay ChEMBL. 21145139
IC50 (functional) = 3.91 nM Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 21145139

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21145139

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

No literature references available for this target.

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