Detailed information for compound 928487

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.579 | Formula: C25H27N5O3S
  • H donors: 3 H acceptors: 4 LogP: 3.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1C(C(=O)Nc1ccc2c(c1)c(n[nH]2)c1cccc(c1)S(=O)(=O)N)N(C)C
  • InChi: 1S/C25H27N5O3S/c1-4-16-8-5-6-11-20(16)24(30(2)3)25(31)27-18-12-13-22-21(15-18)23(29-28-22)17-9-7-10-19(14-17)34(26,32)33/h5-15,24H,4H2,1-3H3,(H,27,31)(H,28,29)(H2,26,32,33)
  • InChiKey: JAHXQCZCZURPTI-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 TTK protein kinase Starlite/ChEMBL References
Homo sapiens aurora kinase A Starlite/ChEMBL References
Homo sapiens checkpoint kinase 2 Starlite/ChEMBL References
Homo sapiens aurora kinase B Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens polo-like kinase 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 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
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128695 All targets in OG5_128695
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128695 All targets in OG5_128695
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans protein kinase Get druggable targets OG5_128695 All targets in OG5_128695
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K06641 serine/threonine-protein kinase Chk2, putative Get druggable targets OG5_128695 All targets in OG5_128695
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni kinase Get druggable targets OG5_134726 All targets in OG5_134726
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma japonicum ko:K05501 TetR/AcrR family transcriptional regulator, putative Get druggable targets OG5_129339 All targets in OG5_129339
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129339 All targets in OG5_129339
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Kinase, TTK Get druggable targets OG5_129339 All targets in OG5_129339
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I Get druggable targets OG5_128695 All targets in OG5_128695
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus serine:threonine protein kinase Chk2 Get druggable targets OG5_128695 All targets in OG5_128695
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
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
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) cytochrome P450 family 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
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus calcium:calmodulin dependent protein kinase I Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans protein kinase Get druggable targets OG5_128695 All targets in OG5_128695
Echinococcus granulosus dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei cytochrome P450, putative 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
Candida albicans kinase involved in DNA repair Get druggable targets OG5_128695 All targets in OG5_128695
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans kinase involved in DNA repair Get druggable targets OG5_128695 All targets in OG5_128695
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Candida albicans protein threonine/tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus multilocularis Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase Chk2 Get druggable targets OG5_128695 All targets in OG5_128695
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Onchocerca volvulus Dual specificity protein kinase TTK homolog Get druggable targets OG5_129339 All targets in OG5_129339
Loa Loa (eye worm) TTK protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128695 All targets in OG5_128695
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Trypanosoma brucei mitogen-activated protein kinase 5 aurora kinase B 303 aa 299 aa 22.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0089 0.3511 1
Echinococcus multilocularis aurora kinase A 0.0138 0.6502 1
Leishmania major protein kinase, putative 0.0138 0.6502 1
Entamoeba histolytica protein kinase , putative 0.0138 0.6502 1
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.3511 0.3735
Trypanosoma brucei polo-like protein kinase 0.006 0.1728 0.2658
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0138 0.6502 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.006 0.1728 0.1352
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0138 0.6502 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.006 0.1728 0.1352
Schistosoma mansoni serine/threonine protein kinase 0.0138 0.6502 0.6121
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0137 0.6453 0.9912
Entamoeba histolytica protein kinase, putative 0.0138 0.6502 1
Toxoplasma gondii aurora kinase 0.0138 0.6502 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.2186 0.3362
Giardia lamblia Aurora kinase 0.0138 0.6502 1
Echinococcus granulosus aurora kinase A 0.0138 0.6502 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0138 0.6502 1
Trypanosoma brucei aurora B kinase 0.0138 0.6502 1
Brugia malayi Protein kinase domain containing protein 0.0089 0.3511 0.54
Loa Loa (eye worm) TTK protein kinase 0.0089 0.3511 0.54
Loa Loa (eye worm) AUR protein kinase 0.0138 0.6502 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.006 0.1728 0.135
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0089 0.3511 0.4582
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0138 0.6502 1
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0048 0.0983 0.0002
Trichomonas vaginalis AGC family protein kinase 0.0138 0.6502 1
Brugia malayi serine/threonine-protein kinase 6 0.0138 0.6502 1
Loa Loa (eye worm) AUR protein kinase 0.0138 0.6502 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0032 0 0.5
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0138 0.6502 0.5
Trichomonas vaginalis AGC family protein kinase 0.0138 0.6502 1
Trypanosoma cruzi polo-like protein kinase, putative 0.006 0.1728 0.2658
Schistosoma mansoni protein kinase 0.0138 0.6502 0.6121
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0089 0.3511 0.4582
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.3511 0.3735
Brugia malayi serine/threonine-protein kinase plk-2 0.006 0.1728 0.2658
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0137 0.6453 0.9912
Entamoeba histolytica protein kinase, putative 0.0138 0.6502 1
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0089 0.3511 0.2804
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0048 0.0983 0.0002
Trichomonas vaginalis AGC family protein kinase 0.0138 0.6502 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0138 0.6502 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.006 0.1728 0.2658
Schistosoma mansoni serine/threonine protein kinase 0.006 0.1728 0.0827
Loa Loa (eye worm) AUR protein kinase 0.0138 0.6502 1
Trypanosoma cruzi aurora B kinase, putative 0.0138 0.6502 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0138 0.6502 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.006 0.1728 0.2658
Giardia lamblia Kinase, TTK 0.0089 0.3511 0.3735
Trichomonas vaginalis AGC family protein kinase 0.0138 0.6502 1
Entamoeba histolytica protein kinase domain containing protein 0.0138 0.6502 1
Brugia malayi Cytochrome P450 family protein 0.0067 0.2186 0.3362
Brugia malayi serine/threonine kinase 12 0.0138 0.6502 1
Trypanosoma cruzi polo-like protein kinase, putative 0.006 0.1728 0.2658
Brugia malayi serine/threonine protein kinase 6 0.0138 0.6502 1

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 4.8 ug ml-1 Cmax in SCID mouse at 25 mg/kg, ip ChEMBL. 25043312
EC50 (binding) = 0.52 uM Inhibition of TTK in human HCT116 cells assessed as phosphorylation of histone H3 at Ser10 residue after 4 hrs by immunoassay ChEMBL. 25043312
GI50 (functional) = 0.66 uM Growth inhibition of human MDA-MB-468 cells after 5 days by SRB assay ChEMBL. 25043312
IC50 (binding) Inhibition of PLK2 (unknown origin) by FRET-based homogenous assay ChEMBL. 25043312
IC50 (binding) Inhibition of PLK3 (unknown origin) by FRET-based homogenous assay ChEMBL. 25043312
IC50 (binding) = 0.0036 uM Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay ChEMBL. 25043312
IC50 (binding) = 0.083 uM Inhibition of GST-tagged human PLK4 (1-391 residues) phosphorylation by ELISA ChEMBL. 25043312
IC50 (binding) = 0.4 uM Inhibition of Aurora A (unknown origin) by FRET-based homogenous assay ChEMBL. 25043312
IC50 (binding) = 0.42 uM Inhibition of CHK2 (unknown origin) by FRET-based homogenous assay ChEMBL. 25043312
IC50 (binding) = 0.48 uM Inhibition of Aurora B (unknown origin) by FRET-based homogenous assay ChEMBL. 25043312
IC50 (ADMET) = 0.7 uM Inhibition of CYP3A4 in supersomes (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate after 30 mins ChEMBL. 25043312
IC50 (ADMET) = 2.3 uM Inhibition of CYP2C19 in supersomes (unknown origin) using MFC as substrate after 30 mins ChEMBL. 25043312
IC50 (ADMET) = 2.5 uM Inhibition of CYP2C9 in supersomes (unknown origin) using MFC as substrate after 30 mins ChEMBL. 25043312
IC50 (ADMET) = 2.9 uM Inhibition of CYP3A4 in supersomes (unknown origin) using Dibenzylfluorescein as substrate after 10 mins ChEMBL. 25043312
IC50 (ADMET) = 5 uM Inhibition of CYP2D6 in supersomes (unknown origin) using AMMC as substrate after 30 mins ChEMBL. 25043312
IC50 (ADMET) > 10 uM Inhibition of CYP1A2 in supersomes (unknown origin) using CEC as substrate after 30 mins ChEMBL. 25043312
IC50 (binding) > 50 uM Inhibition of PLK1 (unknown origin) by FRET-based homogenous assay ChEMBL. 25043312

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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