Detailed information for compound 1728381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.552 | Formula: C25H27NO2S
  • H donors: 2 H acceptors: 2 LogP: 3.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(ccc1C)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)N
  • InChi: 1S/C25H27NO2S/c1-3-19-16-22(15-14-18(19)2)25(20-10-6-4-7-11-20,21-12-8-5-9-13-21)29-17-23(26)24(27)28/h4-16,23H,3,17,26H2,1-2H3,(H,27,28)/t23-/m0/s1
  • InChiKey: ISYSJVUFTUUSTF-QHCPKHFHSA-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 kinesin family member 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Neospora caninum hypothetical protein Get druggable targets OG5_128460 All targets in OG5_128460
Toxoplasma gondii kinesin motor domain-containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma japonicum ko:K10398 kinesin family member 11, putative Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium parvum kinesin-like boursin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus multilocularis kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Brugia malayi Kinesin motor domain containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium berghei kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Entamoeba histolytica kinesin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium hominis kinesin-like boursin Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus granulosus kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma mansoni kinesin eg-5 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium yoelii Kinesin motor domain, putative Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium falciparum kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Loa Loa (eye worm) kinesin-like protein KLP2 Get druggable targets OG5_128460 All targets in OG5_128460
Giardia lamblia Kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium vivax kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
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
Echinococcus multilocularis carbonic anhydrase 0.0279 0.3353 0.3183
Echinococcus granulosus neuropeptide receptor A26 0.0457 0.5615 0.7549
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0549 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0594 0.7358 1
Echinococcus multilocularis neuropeptide receptor A26 0.0457 0.5615 0.5503
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0428 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0428 0.0437
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0594 0.7358 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0549 0.048
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0594 0.7358 1
Echinococcus granulosus carbonic anhydrase II 0.0594 0.7358 1
Echinococcus multilocularis mucolipin 3 0.0064 0.0617 0.0377
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0428 0.0252
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0594 0.7358 1
Echinococcus granulosus carbonic anhydrase 0.0279 0.3353 0.4367
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0279 0.3353 0.4558
Toxoplasma gondii kinesin motor domain-containing protein 0.0032 0.0206 0.0291
Schistosoma mansoni carbonic anhydrase-related 0.0279 0.3353 0.4401
Plasmodium falciparum kinesin-5 0.0032 0.0206 0.0291
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0428 0.0437
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0428 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0428 0.0437
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0279 0.3353 0.4474
Brugia malayi Kinesin motor domain containing protein 0.0032 0.0206 0.028
Brugia malayi hypothetical protein 0.0025 0.0112 0.0152
Loa Loa (eye worm) carbonic anhydrase 3 0.0594 0.7358 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0279 0.3353 0.4558
Loa Loa (eye worm) mucolipin 1 0.0064 0.0617 0.0698
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0279 0.3353 0.4558
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0249 0.006
Echinococcus multilocularis carbonic anhydrase 0.0279 0.3353 0.3183
Trypanosoma brucei carbonic anhydrase-like protein 0.0594 0.7358 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0549 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0249 0.006
Echinococcus multilocularis kinesin family 1 0.0247 0.2948 0.2768
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0428 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0032 0.0206 0.013
Echinococcus granulosus carbonic anhydrase 0.0279 0.3353 0.4367
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0428 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0549 0.0604
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0549 0.5
Echinococcus multilocularis carbonic anhydrase 0.0279 0.3353 0.3183
Entamoeba histolytica hypothetical protein 0.0036 0.0249 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0549 0.0422
Schistosoma mansoni carbonic anhydrase-related 0.0279 0.3353 0.4401
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0594 0.7358 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0549 0.0308
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0279 0.3353 0.4558
Schistosoma mansoni mucolipin 0.0059 0.0549 0.0479
Schistosoma mansoni hypothetical protein 0.0215 0.2539 0.3262
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0428 0.0183
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0428 0.0437
Echinococcus multilocularis neuropeptide s receptor 0.0457 0.5615 0.5503
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0428 0.0183
Entamoeba histolytica hypothetical protein 0.0036 0.0249 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0594 0.7358 1
Echinococcus granulosus carbonic anhydrase 0.0279 0.3353 0.4367
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0279 0.3353 0.4558
Schistosoma mansoni mucolipin 0.0064 0.0617 0.0575
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0428 0.0977
Schistosoma mansoni carbonic anhydrase-related 0.0279 0.3353 0.4401
Echinococcus granulosus kinesin family 1 0.0247 0.2948 0.3797
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0428 0.0437
Brugia malayi hypothetical protein 0.0036 0.0249 0.0339
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0549 0.048
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0594 0.7358 1
Loa Loa (eye worm) hypothetical protein 0.0279 0.3353 0.4474
Trypanosoma brucei protein kinase, putative 0.005 0.0428 0.0437
Brugia malayi Coelomocyte uptake defective protein 5 0.0064 0.0617 0.0839
Toxoplasma gondii hypothetical protein 0.0279 0.3353 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0549 0.135
Echinococcus multilocularis carbonic anhydrase II 0.0594 0.7358 0.729
Schistosoma mansoni hypothetical protein 0.0279 0.3353 0.4401
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0428 0.0437
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0428 0.0437
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0549 0.5
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0428 0.0311
Echinococcus granulosus mucolipin 3 0.0064 0.0617 0.0517
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0428 0.0252
Entamoeba histolytica hypothetical protein 0.0036 0.0249 1
Plasmodium falciparum carbonic anhydrase 0.0279 0.3353 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0428 0.0437
Loa Loa (eye worm) hypothetical protein 0.0279 0.3353 0.4474
Plasmodium vivax kinesin-5 0.0032 0.0206 1
Leishmania major carbonic anhydrase-like protein 0.0594 0.7358 1
Entamoeba histolytica hypothetical protein 0.0036 0.0249 1
Echinococcus granulosus neuropeptide s receptor 0.0457 0.5615 0.7549
Schistosoma mansoni carbonic anhydrase 0.0279 0.3353 0.4401
Loa Loa (eye worm) hypothetical protein 0.0279 0.3353 0.4474
Brugia malayi MAP kinase sur-1 0.005 0.0428 0.0582
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0428 0.5

Activities

Activity type Activity value Assay description Source Reference
Drug recovery (ADMET) = 70.7 % Drug recovery in 100% human plasma at 5 uM by LC-MS/MS analysis ChEMBL. 23394180
IC50 (binding) > 25 uM Inhibition of human ERG channel expressed in CHO cells by Ionworks HT assay ChEMBL. 23394180
INH (ADMET) = 14 uM Inhibition of CYP2C9 (unknown origin) by LC-MS/MS analysis ChEMBL. 23394180
INH (ADMET) > 25 uM Inhibition of CYP3A4 (unknown origin) by LC-MS/MS analysis ChEMBL. 23394180
INH (ADMET) > 25 uM Inhibition of CYP2D6 (unknown origin) by LC-MS/MS analysis ChEMBL. 23394180
INH (ADMET) > 25 uM Inhibition of CYP2C19 (unknown origin) by LC-MS/MS analysis ChEMBL. 23394180
INH (ADMET) > 25 uM Inhibition of CYP1A2 (unknown origin) by LC-MS/MS analysis ChEMBL. 23394180
Ki (binding) = 4.6 nM Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay ChEMBL. 23394180
Ki (binding) = 4.9 nM Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay ChEMBL. 23394180
T1/2 (ADMET) = 23.6 min Half life in mouse hepatocytes at 3 uM after 1 to 60 mins by LC-MS/MS analysis ChEMBL. 23394180

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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