Detailed information for compound 74736

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.685 | Formula: C29H36N4O5S
  • H donors: 0 H acceptors: 5 LogP: 3.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CCCCN1S(=O)(=O)c1cccc2c1cccc2N(C)C)N1CC[C@@H]2[C@@H]1[C@@H](C)C(=O)N2C(=O)C1CC1
  • InChi: 1S/C29H36N4O5S/c1-18-26-23(33(27(18)34)28(35)19-13-14-19)15-17-31(26)29(36)24-10-4-5-16-32(24)39(37,38)25-12-7-8-20-21(25)9-6-11-22(20)30(2)3/h6-9,11-12,18-19,23-24,26H,4-5,10,13-17H2,1-3H3/t18-,23-,24?,26+/m1/s1
  • InChiKey: FTRJQCNESCLCSI-MPGQTVDGSA-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
Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5) Human herpes virus 5 capsid protein P40 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 leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0358 1 1
Schistosoma mansoni acetolactate synthase 0.0306 0.8419 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0332 0.9232 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0332 0.9232 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0332 0.9232 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0116 0.2642 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0332 0.9232 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0205 0.535 0.4994
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0205 0.535 0.4994
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0358 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0332 0.9232 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0064 0.1061 0.0378
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0205 0.536 0.9385
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0332 0.9232 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0332 0.9232 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0205 0.535 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0332 0.9232 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0162 0.4064 0.3611
Mycobacterium ulcerans hypothetical protein 0.0116 0.2642 0.208
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0116 0.2642 0.4939
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0205 0.535 1
Treponema pallidum fructose-bisphosphate aldolase 0.0332 0.9232 1
Loa Loa (eye worm) ILVBL protein 0.0217 0.5711 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0332 0.9232 1
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0332 0.9232 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0116 0.2642 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0116 0.2642 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0358 1 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0153 0.3779 0.3304
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0358 1 1
Mycobacterium ulcerans acetolactate synthase 0.0205 0.535 0.4994
Mycobacterium ulcerans hypothetical protein 0.0358 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0116 0.2642 1
Schistosoma mansoni acetolactate synthase 0.0306 0.8419 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0332 0.9232 1
Plasmodium falciparum acyl-CoA synthetase 0.0205 0.535 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0358 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0162 0.4064 0.336
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0162 0.4064 0.3611
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0358 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 uM Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity. ChEMBL. 11754575
IC50 (binding) = 13 uM Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity. ChEMBL. 11754575

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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