Detailed information for compound 1491801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.616 | Formula: C30H28N2O9S
  • H donors: 0 H acceptors: 6 LogP: 1.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=O)c1cccs1)N1[C@@H](C2)[C@@H]2N([C@H](C1=O)CC1=C2C(=O)C(=C(C1=O)C)OC)C
  • InChi: 1S/C30H28N2O9S/c1-12-23(33)14-9-16-22-21-15(24(34)13(2)28(40-5)26(21)36)10-17(31(22)3)29(37)32(16)18(20(14)25(35)27(12)39-4)11-41-30(38)19-7-6-8-42-19/h6-8,16-18,22H,9-11H2,1-5H3/t16-,17-,18-,22-/m0/s1
  • InChiKey: QLEILINGCYLBNI-ORGXJRBJSA-N  

Network

Hover on a compound node to display the structore

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
Plasmodium falciparum acyl-CoA synthetase 0.0134 0.4798 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0075 0.1769 1
Mycobacterium ulcerans acetolactate synthase 0.0134 0.4798 0.4798
Schistosoma mansoni acetolactate synthase 0.0199 0.8231 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.3304 0.3144
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.3914 0.3914
Plasmodium vivax acyl-CoA synthetase, putative 0.0134 0.4798 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0233 1 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0105 0.3304 0.3304
Mycobacterium ulcerans hypothetical protein 0.0075 0.1769 0.1769
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0075 0.1769 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0233 1 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0233 1 1
Mycobacterium ulcerans hypothetical protein 0.0233 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0075 0.1769 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.3304 0.3144
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0233 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0234 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.3304 0.3144
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.3304 0.3144
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0233 1 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0134 0.4798 0.4798
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0233 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.3914 0.3768
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0134 0.481 0.9209
Schistosoma mansoni acetolactate synthase 0.0199 0.8231 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.3914 0.3768
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0234 0.5
Loa Loa (eye worm) ILVBL protein 0.0141 0.5202 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0075 0.1769 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0075 0.1769 0.3363
Toxoplasma gondii thioredoxin reductase 0.0046 0.0234 0.5
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.01 0.3041 0.2873
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0134 0.4798 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.3304 0.3144
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0134 0.4798 0.4798
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.3914 0.3768
Mycobacterium tuberculosis Probable reductase 0.0105 0.3304 0.3144

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.02 uM Cytotoxicity against human KB cells after 3 days by MTT assay ChEMBL. 21295980
IC50 (functional) = 0.47 uM Cytotoxicity against human HeLa cells after 3 days by MTT assay ChEMBL. 21295980
IC50 (functional) = 0.52 uM Cytotoxicity against human BGC823 cells after 3 days by MTT assay ChEMBL. 21295980
IC50 (functional) = 0.71 uM Cytotoxicity against human A549 cells after 3 days by MTT assay ChEMBL. 21295980
IC50 (functional) = 1.44 uM Cytotoxicity against human A2780 cells after 3 days by MTT assay ChEMBL. 21295980
IC50 (functional) = 1.48 uM Cytotoxicity against human HCT8 cells after 3 days by MTT assay ChEMBL. 21295980
IC50 (functional) = 1.6 uM Cytotoxicity against human Bel7402 cells after 3 days by MTT assay ChEMBL. 21295980
IC50 (functional) = 1.67 uM Cytotoxicity against human Ketr3 cells after 3 days by MTT assay ChEMBL. 21295980
IC50 (functional) = 1.86 uM Cytotoxicity against human MCF7 cells after 3 days by MTT assay ChEMBL. 21295980

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21295980

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.

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