Detailed information for compound 67368

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 634.14 | Formula: C37H28ClNO5S
  • H donors: 0 H acceptors: 2 LogP: 8.91 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)/C(=C/c1sc2c(c1Oc1ccc(cc1)Cl)cc(c(c2)OCc1ccccc1)OCc1ccccc1)/c1ccncc1
  • InChi: 1S/C37H28ClNO5S/c1-41-37(40)30(27-16-18-39-19-17-27)21-35-36(44-29-14-12-28(38)13-15-29)31-20-32(42-23-25-8-4-2-5-9-25)33(22-34(31)45-35)43-24-26-10-6-3-7-11-26/h2-22H,23-24H2,1H3/b30-21+
  • InChiKey: DUMCQUDXDCIJIH-MWAVMZGNSA-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 serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 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
Brugia malayi serpin precursor serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 402 aa 383 aa 22.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) gastrulation defective protein 1 0.0569 0.9953 0.9953
Echinococcus granulosus cyclin dependent kinase 19 0.0571 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0345 0.472 0.4434
Echinococcus multilocularis cyclin dependent kinase 19 0.0571 1 1
Toxoplasma gondii IMP dehydrogenas 0.0345 0.472 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0345 0.472 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0325 0.4241 0.8869
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0345 0.472 0.472
Echinococcus multilocularis zinc finger protein 0.0222 0.1831 0.1387
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0325 0.4241 0.5
Trypanosoma cruzi GMP reductase 0.0345 0.472 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0345 0.472 1
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0242 0.232 0.1903
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0345 0.472 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0345 0.472 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0345 0.472 0.4434
Schistosoma mansoni serine/threonine protein kinase 0.0571 1 1
Brugia malayi MBOAT family protein 0.0242 0.232 0.232
Loa Loa (eye worm) CMGC/CDK/CDK8 protein kinase 0.0571 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0345 0.472 0.4434
Loa Loa (eye worm) IMP dehydrogenase 1 0.0345 0.472 0.472
Schistosoma mansoni zinc finger protein 0.0242 0.232 0.1903
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0181 0.0884 0.0954
Loa Loa (eye worm) MBOAT family protein 0.0242 0.232 0.232
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0345 0.472 0.5
Onchocerca volvulus Putative GMP reductase 0.0143 0 0.5
Echinococcus granulosus zinc finger protein 0.0222 0.1831 0.1387
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0345 0.472 1
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0242 0.232 0.1903
Trypanosoma brucei GMP reductase 0.0345 0.472 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0345 0.472 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0345 0.472 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0325 0.4241 0.5
Leishmania major guanosine monophosphate reductase 0.0345 0.472 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0345 0.472 0.5
Trypanosoma cruzi GMP reductase 0.0345 0.472 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.47 uM Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay ChEMBL. 12729646
IC50 (binding) = 0.47 uM Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay ChEMBL. 12729646

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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