Detailed information for compound 1045977

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 606.661 | Formula: C31H29F3N6O2S
  • H donors: 1 H acceptors: 3 LogP: 5.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)c1nccc(c1)c1ccc2c(c1)ncn2c1cc(c(s1)C(=O)N)O[C@@H](c1ccccc1C(F)(F)F)C
  • InChi: 1S/C31H29F3N6O2S/c1-19(22-5-3-4-6-23(22)31(32,33)34)42-26-17-28(43-29(26)30(35)41)40-18-37-24-15-20(7-8-25(24)40)21-9-10-36-27(16-21)39-13-11-38(2)12-14-39/h3-10,15-19H,11-14H2,1-2H3,(H2,35,41)/t19-/m1/s1
  • InChiKey: OWRZQDDNDUUITK-LJQANCHMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1142 1
Schistosoma mansoni hypothetical protein 0.0134 0.1423 0.2582
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1142 1
Schistosoma mansoni hypothetical protein 0.0134 0.1423 0.2582
Loa Loa (eye worm) apoptosis regulator protein 0.0134 0.1423 0.3189
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.1142 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.1142 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1142 1
Giardia lamblia Kinase, PLK 0.0114 0.1142 0.5
Schistosoma mansoni apoptosis regulator bax 0.0134 0.1423 0.2582
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0354 0.4462 0.3748
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0354 0.4462 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1142 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.1423 0.3189
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0134 0.1423 0.3189
Mycobacterium ulcerans isocitrate lyase AceAb 0.0558 0.7288 0.5
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0558 0.7288 1
Schistosoma mansoni hypothetical protein 0.0134 0.1423 0.2582
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1142 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1142 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.1142 0.256
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0558 0.7288 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.1142 0.1897
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1142 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0754 1 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0558 0.7288 0.5
Trypanosoma brucei polo-like protein kinase 0.0114 0.1142 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.0558 0.7288 0.5
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0558 0.7288 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.1142 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.1142 0.256
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0134 0.1423 0.2582
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0354 0.4462 1
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0134 0.1423 0.0317
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0354 0.4462 0.3748
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0134 0.1423 0.0317
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.1142 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.1142 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0354 0.4462 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 32 ml/min.kg Clearance in iv dosed mouse ChEMBL. 20594842
IC50 (binding) = 3 nM Inhibition of PLK1 by SPA assay ChEMBL. 20594842
IC50 (functional) = 30 nM Cytotoxicity against human HCT116 cells after 72 hrs by celltiter-glo assay ChEMBL. 20594842
IC50 (ADMET) = 0.2 uM Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader ChEMBL. 20594842
IC50 (ADMET) = 0.4 uM Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate by fluorescence plate reader ChEMBL. 20594842
IC50 (ADMET) = 1.9 uM Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader ChEMBL. 20594842

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20594842

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.