Detailed information for compound 281007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 750.308 | Formula: C40H40ClN7O4S
  • H donors: 0 H acceptors: 5 LogP: 6.37 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)CCCCO/N=C(/c1cccnc1)\c1ccc(cc1)CC(=O)N1CCc2c(C1)sc1c2C(=NC(c2n1c(C)nn2)C)c1ccccc1Cl
  • InChi: 1S/C40H40ClN7O4S/c1-4-51-35(50)13-7-8-21-52-46-37(29-10-9-19-42-23-29)28-16-14-27(15-17-28)22-34(49)47-20-18-31-33(24-47)53-40-36(31)38(30-11-5-6-12-32(30)41)43-25(2)39-45-44-26(3)48(39)40/h5-6,9-12,14-17,19,23,25H,4,7-8,13,18,20-22,24H2,1-3H3/b46-37+
  • InChiKey: LKFIIAYRXCYMDP-AKESWDMGSA-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 thromboxane A synthase 1 (platelet) 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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0686 0.1024 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.4456 0.9707 1
Brugia malayi nuclear hormone receptor 0.4456 0.9707 1
Loa Loa (eye worm) hypothetical protein 0.4343 0.9445 0.973
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0558 0.0731 1
Schistosoma mansoni retinoic acid receptor RXR 0.0686 0.1024 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 Thromboxane synthase inhibitor (TxSI) activity was assessed by ex vivo inhibition of serum TXB2 production in rat after oral administration; NT=Not tested ChEMBL. 11858999
ED50 (functional) > 1 mg kg-1 Thromboxane synthase inhibitor (TxSI) activity assessed by ex vivo inhibition of serum TXB2 production in rat after Intravenous administration ChEMBL. 11858999
ED50 (functional) > 1 mg kg-1 Thromboxane synthase inhibitor (TxSI) activity assessed by ex vivo inhibition of serum TXB2 production in rat after Intravenous administration ChEMBL. 11858999
ED50 (functional) = 4.2 mg kg-1 Antagonism of Platelet activating factor (PAF)in mice after Intravenous administration, assayed by PAF-induced death ChEMBL. 11858999
ED50 (functional) = 4.2 mg kg-1 Antagonism of Platelet activating factor (PAF)in mice after Intravenous administration, assayed by PAF-induced death ChEMBL. 11858999
ED50 (functional) > 10 mg kg-1 Antagonism of Platelet activating factor (PAF) activity in mice after oral administration, assayed by PAF-induced death ChEMBL. 11858999
ED50 (functional) > 10 mg kg-1 Antagonism of Platelet activating factor (PAF) activity in mice after oral administration, assayed by PAF-induced death ChEMBL. 11858999
IC50 (functional) = 0.069 uM In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)] ChEMBL. 11858999
IC50 (functional) = 0.069 uM In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)] ChEMBL. 11858999
IC50 (functional) = 0.085 uM Inhibition of Platelet activating factor (PAF)- induced platelet aggregation in rabbit platelet rich plasma (PRP) ChEMBL. 11858999

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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