Detailed information for compound 1096402

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 607.202 | Formula: C34H39ClN2O4S
  • H donors: 2 H acceptors: 3 LogP: 7.26 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N[C@@H](c1ccccc1)COc1ccc2c(c1)c(SC(C)(C)C)c(n2Cc1ccc(cc1)Cl)CC(C(=O)O)(C)C
  • InChi: 1S/C34H39ClN2O4S/c1-22(38)36-28(24-10-8-7-9-11-24)21-41-26-16-17-29-27(18-26)31(42-33(2,3)4)30(19-34(5,6)32(39)40)37(29)20-23-12-14-25(35)15-13-23/h7-18,28H,19-21H2,1-6H3,(H,36,38)(H,39,40)/t28-/m1/s1
  • InChiKey: ZCMYCXPFIITCJF-MUUNZHRXSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase-activating protein Starlite/ChEMBL References

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
Toxoplasma gondii thioredoxin reductase 0.0104 0.254 0.6836
Brugia malayi Thioredoxin reductase 0.0104 0.254 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0263 0.7773 1
Plasmodium falciparum glutathione reductase 0.0104 0.254 1
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0135 0.3571 0.3363
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0263 0.7773 1
Plasmodium falciparum thioredoxin reductase 0.0104 0.254 1
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.3571 0.3363
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1305 0.1024
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0237 0.6906 0.8837
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1305 1
Trypanosoma cruzi trypanothione reductase, putative 0.0104 0.254 1
Trichomonas vaginalis glutathione reductase, putative 0.0036 0.0313 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0237 0.6906 0.8837
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.0313 0.5
Treponema pallidum NADH oxidase 0.0036 0.0313 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1305 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0036 0.0313 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0104 0.254 1
Loa Loa (eye worm) glutathione reductase 0.0104 0.254 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0036 0.0313 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0104 0.254 0.6836
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0104 0.254 0.2985
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0036 0.0313 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.1305 0.1329
Plasmodium vivax glutathione reductase, putative 0.0104 0.254 1
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.1305 0.3044
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0237 0.6906 0.8837
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0263 0.7773 1
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.3571 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.1305 0.4453
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0263 0.7773 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0237 0.6906 0.8837
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.1305 0.3044
Leishmania major trypanothione reductase 0.0104 0.254 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0104 0.254 0.6836
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.3571 1
Loa Loa (eye worm) thioredoxin reductase 0.0104 0.254 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1305 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0237 0.6906 0.8837
Toxoplasma gondii MAPEG family protein 0.0135 0.3571 1
Brugia malayi glutathione reductase 0.0104 0.254 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0036 0.0313 0.1234
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.0313 0.5
Mycobacterium tuberculosis Probable reductase 0.0237 0.6906 0.8837
Trypanosoma brucei trypanothione reductase 0.0104 0.254 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.1305 0.3044
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1305 0.1024

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 581 nM Binding affinity to FLAP in human PMN derived membrane ChEMBL. 19914828
IC50 (functional) = 23111 nM Inhibition of LTB4 production in calcium ionophore treated A23187 human whole blood after 15 mins ChEMBL. 19914828

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.

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