Detailed information for compound 945985

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 506.595 | Formula: C31H30N4O3
  • H donors: 2 H acceptors: 2 LogP: 3.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)[nH]nc3/C=C/c1ccc(cc1)CN1CCOCC1)C(=O)N2
  • InChi: 1S/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/m0/s1
  • InChiKey: RMGQWXVHWUUVLJ-DSUKGUNVSA-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 cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens polo-like kinase 4 Starlite/ChEMBL References
Homo sapiens aurora kinase B 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
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans cytochrome P450 56 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
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Brugia malayi serine/threonine protein kinase 6 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
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
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 domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
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 serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei gambiense cytochrome P450, putative 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
Schistosoma mansoni kinase Get druggable targets OG5_134726 All targets in OG5_134726
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Entamoeba histolytica protein kinase, putative 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
Loa Loa (eye worm) 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 cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Plasmodium berghei serine/threonine protein kinase, putative 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Serine/threonine-protein kinase 12, 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
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax serine/threonine protein kinase 6, putative 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
Trypanosoma cruzi aurora B kinase, 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
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative 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
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase 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
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase 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
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative 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
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine-protein kinase 6 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
Trypanosoma brucei cytochrome P450, putative 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
Entamoeba histolytica serine/threonine- protein kinase 6, 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
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii Protein kinase domain, 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
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
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
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 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0668 0.2397
Brugia malayi serine/threonine-protein kinase plk-2 0.0059 0.2209 0.7927
Leishmania major protein kinase, putative 0.0068 0.2787 1
Loa Loa (eye worm) cytochrome P450 0.0021 0.0054 0.0195
Brugia malayi Cytochrome P450 family protein 0.0032 0.0668 0.2397
Entamoeba histolytica protein kinase, putative 0.0068 0.2787 1
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.2787 1
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.2787 0.2748
Trypanosoma brucei aurora B kinase 0.0068 0.2787 1
Loa Loa (eye worm) CYP4Cod1 0.0032 0.0668 0.2397
Trichomonas vaginalis AGC family protein kinase 0.0068 0.2787 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.2787 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0021 0.0054 0.5
Trichomonas vaginalis AGC family protein kinase 0.0068 0.2787 1
Echinococcus multilocularis aurora kinase A 0.0068 0.2787 0.4137
Brugia malayi cytochrome P450 0.0021 0.0054 0.0195
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0021 0.0054 0.5
Schistosoma mansoni protein kinase 0.0068 0.2787 0.2748
Brugia malayi Cytochrome P450 family protein 0.0067 0.2727 0.9783
Trypanosoma brucei polo-like protein kinase 0.0059 0.2209 0.7885
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0021 0.0054 0.5
Echinococcus granulosus aurora kinase A 0.0068 0.2787 0.4137
Loa Loa (eye worm) AUR protein kinase 0.0068 0.2787 1
Brugia malayi serine/threonine protein kinase 6 0.0068 0.2787 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.2787 1
Brugia malayi serine/threonine-protein kinase 6 0.0068 0.2787 1
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0135 0.666 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0059 0.2209 0.3263
Mycobacterium leprae Conserved hypothetical protein 0.0021 0.0054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0021 0.0054 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0059 0.2209 0.7885
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0059 0.2209 0.7927
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0021 0.0054 0.5
Trichomonas vaginalis AGC family protein kinase 0.0068 0.2787 1
Entamoeba histolytica protein kinase, putative 0.0068 0.2787 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0021 0.0054 0.5
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.2787 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.2787 1
Brugia malayi Cytochrome P450 family protein 0.0021 0.0054 0.0195
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0668 0.2397
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.2787 0.5
Loa Loa (eye worm) AUR protein kinase 0.0068 0.2787 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0021 0.0054 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.0668 0.2245
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0059 0.2209 0.7885
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0021 0.0054 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0059 0.2209 0.3263
Trypanosoma cruzi polo-like protein kinase, putative 0.0059 0.2209 0.7885
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.2787 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0021 0.0054 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0032 0.0668 1
Mycobacterium leprae putative cytochrome p450 0.0021 0.0054 0.5
Toxoplasma gondii aurora kinase 0.0068 0.2787 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0021 0.0054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0021 0.0054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0021 0.0054 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.0668 0.2245
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0021 0.0054 0.5
Brugia malayi serine/threonine kinase 12 0.0068 0.2787 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0059 0.2209 0.5
Leishmania major cytochrome p450-like protein 0.0032 0.0668 0.2245
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0021 0.0054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0021 0.0054 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0021 0.0054 0.5
Loa Loa (eye worm) AUR protein kinase 0.0068 0.2787 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0021 0.0054 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.2787 1
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.2209 0.2167
Trypanosoma brucei cytochrome P450, putative 0.0032 0.0668 0.2245
Entamoeba histolytica protein kinase , putative 0.0068 0.2787 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0021 0.0054 0.5
Giardia lamblia Aurora kinase 0.0068 0.2787 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0021 0.0054 0.5
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.2787 0.4137
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 0.2787 0.4137
Brugia malayi Cytochrome P450 family protein 0.0032 0.0668 0.2397
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.2727 0.9783
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0135 0.666 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0021 0.0054 0.5

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 1700 ng/ml Cmax in SCID mouse at 25 mg/kg, po by LCMS/MS method ChEMBL. 24867403
GI50 (functional) = 0.006 uM Growth inhibition of human MDA-MB-468 cells after 5 days by SRB assay ChEMBL. 25723005
GI50 (functional) < 0.01 uM Cytotoxicity against human MCF7 cells after 5 days by SRB assay ChEMBL. 24867403
IC50 (binding) = 0.9 nM Inhibition of PLK4 (unknown origin) by ELISA ChEMBL. 25723005
IC50 (binding) = 2.2 nM Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method ChEMBL. 24867403
IC50 (binding) = 2.2 nM Inhibition of PLK4 (unknown origin) by ELISA ChEMBL. 25723005
IC50 (binding) = 29 nM Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (binding) = 65 nM Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (binding) = 24000 nM Inhibition of KDR (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (ADMET) = 0.8 uM Inhibition of CYP2C9 (unknown origin) by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) > 1 uM Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) > 1 uM Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) = 1.2 uM Inhibition of CYP2C19 (unknown origin) by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) = 1.4 uM Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) = 2.1 uM Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) = 2.4 uM Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) = 6.4 uM Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) > 10 uM Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay ChEMBL. 24867403
Inhibition (ADMET) Inhibition of CYP1A2 (unknown origin) by fluorescence assay ChEMBL. 25723005
Inhibition (ADMET) Inhibition of CYP2D6 (unknown origin) by fluorescence assay ChEMBL. 25723005
T1/2 (ADMET) = 12 min Half life in mouse liver microsomes ChEMBL. 25723005

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

2 literature references were collected for this gene.

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