Detailed information for compound 1505131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.995 | Formula: C25H34ClNO3
  • H donors: 0 H acceptors: 1 LogP: 6.93 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1CCOc1cc(C)cc(c1)C(=O)N(CC(C)C)CC(C)C)Cl
  • InChi: 1S/C25H34ClNO3/c1-17(2)15-27(16-18(3)4)25(28)21-11-19(5)12-23(14-21)30-10-9-20-13-22(26)7-8-24(20)29-6/h7-8,11-14,17-18H,9-10,15-16H2,1-6H3
  • InChiKey: GYUCYXNOZKZDRU-UHFFFAOYSA-N  


Substructure search Similarity search

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 coagulation factor II (thrombin) 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
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0052 0.0401 0.0233
Trichomonas vaginalis glutaminase, putative 0.0544 0.8047 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0264 0.3695 1
Treponema pallidum penicillin-binding protein (pbp-2) 0.0386 0.5602 0.3024
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0188 0.2515 0.3113
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0129 0.1599 0.1457
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0667 0.9962 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0106 0.1251 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0052 0.0401 0.048
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.006 0.0522 0.0631
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0137 0.1734 0.1595
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0386 0.5602 1
Trypanosoma brucei unspecified product 0.0031 0.008 0.0969
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0258 0.3613 0.631
Trichomonas vaginalis set domain proteins, putative 0.0214 0.2918 0.3487
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0027 0.0015 0.5
Loa Loa (eye worm) glutaminase 2 0.0544 0.8047 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0173 0.2858
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.006 0.0522 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0264 0.3695 0.4474
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0386 0.5602 0.5546
Trichomonas vaginalis conserved hypothetical protein 0.0386 0.5602 0.6895
Loa Loa (eye worm) hypothetical protein 0.0075 0.0763 0.093
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0129 0.1599 0.2353
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0264 0.3695 0.4474
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0264 0.3695 0.4474
Brugia malayi polk-prov protein 0.0028 0.0033 0.0022
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.006 0.0522 0.4105
Giardia lamblia Fructose-bisphosphate aldolase 0.0264 0.3695 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0258 0.3613 0.5031
Trypanosoma brucei DNA polymerase IV, putative 0.0031 0.008 0.0969
Echinococcus granulosus dna polymerase kappa 0.0037 0.0173 0.138
Echinococcus multilocularis transcription factor Dp 1 0.0034 0.0133 0.0949
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0052 0.0401 0.3208
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0239 0.3316 0.5727
Onchocerca volvulus 0.0075 0.0763 0.2574
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.006 0.0522 0.4178
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0173 0.2858
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0379 0.5492 0.9724
Schistosoma mansoni lipoxygenase 0.0074 0.0753 0.0918
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0128 0.1586 0.2327
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0052 0.0401 0.3124
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0173 0.2858
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0264 0.3695 0.4474
Mycobacterium ulcerans glutaminase 0.0544 0.8047 0.8043
Echinococcus granulosus histone lysine methyltransferase setb 0.0027 0.0015 0.0123
Onchocerca volvulus 0.0214 0.2918 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.006 0.0522 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.0667 0.9962 0.994
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.006 0.0522 0.0631
Loa Loa (eye worm) hypothetical protein 0.0028 0.0033 0.0022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0264 0.3695 0.4474
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0173 0.2858
Schistosoma mansoni glutaminase 0.0544 0.8047 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0106 0.1251 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0075 0.0763 0.6098
Brugia malayi glutaminase DH11.1 0.0544 0.8047 1
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0173 0.2858
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0239 0.3316 0.429
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0264 0.3695 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0379 0.5492 1
Echinococcus granulosus transcription factor Dp 1 0.0034 0.0133 0.106
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.006 0.0522 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0075 0.0763 0.093
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0137 0.1734 0.0339
Schistosoma mansoni lipoxygenase 0.0106 0.1251 0.1538
Echinococcus multilocularis dna polymerase kappa 0.0037 0.0173 0.1273
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0264 0.3695 0.4474
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0264 0.3695 0.4474
Loa Loa (eye worm) glutaminase 0.0544 0.8047 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0264 0.3695 0.4474
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0048 0.0347 0.0413
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0173 0.2858
Echinococcus multilocularis L aminoadipate semialdehyde 0.0075 0.0763 0.605
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0173 0.2858
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.006 0.0522 0.0631
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0379 0.5492 0.5433
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0173 0.2858
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0173 0.2858
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0401 0.048
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.006 0.0522 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0052 0.0401 0.0233
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0137 0.1734 0.2619
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0173 0.2858
Brugia malayi Pre-SET motif family protein 0.0188 0.2515 0.3113
Plasmodium vivax SET domain protein, putative 0.0027 0.0015 0.5
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0258 0.3613 0.3514
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0173 0.2858
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0075 0.0763 0.093

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 34 nM Inhibition of thrombin ChEMBL. 21295467

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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