Detailed information for compound 1773967

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.506 | Formula: C27H24N4O
  • H donors: 2 H acceptors: 2 LogP: 4.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccc(cc1)/C=C/c1n[nH]c2c1ccc(c2)/C=C\1/C(=O)Nc2c1cccc2)C
  • InChi: 1S/C27H24N4O/c1-31(2)17-19-9-7-18(8-10-19)12-14-25-22-13-11-20(16-26(22)30-29-25)15-23-21-5-3-4-6-24(21)28-27(23)32/h3-16H,17H2,1-2H3,(H,28,32)(H,29,30)/b14-12+,23-15+
  • InChiKey: HCLJFCCORISDCX-NLUXTTPZSA-N  

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 3 Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens polo-like kinase 1 Starlite/ChEMBL References
Homo sapiens polo-like kinase 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens polo-like kinase 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni kinase Get druggable targets OG5_134726 All targets in OG5_134726
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Echinococcus multilocularis serine:threonine protein kinase PLK1 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
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
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 protein kinase, putative,polo-like protein kinase, putative 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
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase 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
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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
Loa Loa (eye worm) PLK/PLK1 protein 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
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
Brugia malayi serine/threonine-protein kinase plk-2 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
Echinococcus granulosus serine:threonine protein kinase PLK1 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica serine/threonine 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana cytochrome p450-like 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum protein kinase, putative,polo-like protein kinase, 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
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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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
Loa Loa (eye worm) CYP4Cod1 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 cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Trichomonas vaginalis CAMK family protein kinase 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
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 brucei cytochrome P450, putative 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
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
Echinococcus granulosus Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Candida albicans protein serine/threonine 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
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
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 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
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
Trichomonas vaginalis CAMK family protein kinase 0.04 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.053 0.053
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.053 0.053
Echinococcus granulosus neuroglian 0.0033 0.0603 0.0303
Echinococcus granulosus roundabout 2 0.0036 0.0697 0.0399
Brugia malayi Fibronectin type III domain containing protein 0.003 0.053 0.0227
Loa Loa (eye worm) hypothetical protein 0.0034 0.0623 0.0592
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.04 1 1
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0136 0.3238 0.3022
Loa Loa (eye worm) hypothetical protein 0.003 0.053 0.0497
Trichomonas vaginalis CAMK family protein kinase 0.04 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0021 0.031 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.04 1 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0021 0.031 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0021 0.031 0.5
Brugia malayi Cytochrome P450 family protein 0.0032 0.058 0.0279
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0021 0.031 0.5
Schistosoma mansoni cytochrome P450 0.0021 0.031 0.031
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.04 1 1
Trichomonas vaginalis CAMK family protein kinase 0.04 1 1
Schistosoma mansoni hypothetical protein 0.0021 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.003 0.053 0.0497
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0021 0.031 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.04 1 1
Echinococcus granulosus defective proboscis extension response 0.003 0.053 0.0227
Echinococcus multilocularis neuroglian 0.0033 0.0603 0.0303
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0021 0.031 0.5
Leishmania major cytochrome p450-like protein 0.0032 0.058 0.0279
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0021 0.031 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0021 0.031 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.058 0.0279
Entamoeba histolytica serine/threonine protein kinase, putative 0.04 1 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.04 1 1
Giardia lamblia Kinase, PLK 0.04 1 0.5
Brugia malayi hypothetical protein 0.003 0.053 0.0227
Schistosoma mansoni cell adhesion molecule 0.0034 0.0623 0.0623
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.417 0.0239
Trypanosoma brucei polo-like protein kinase 0.04 1 1
Trichomonas vaginalis CAMK family protein kinase 0.04 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.04 1 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0021 0.031 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0021 0.031 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0034 0.0623 0.0324
Brugia malayi Cytochrome P450 family protein 0.0032 0.058 0.0279
Echinococcus multilocularis Immunoglobulin 0.003 0.053 0.0227
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.058 0.0279
Trichomonas vaginalis CAMK family protein kinase 0.04 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.053 0.0497
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0021 0.031 0.5
Mycobacterium leprae putative cytochrome p450 0.0021 0.031 0.5
Schistosoma mansoni vesicular amine transporter 0.003 0.053 0.053
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.058 0.0548
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0032 0.058 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0021 0.031 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0021 0.031 0.5
Echinococcus multilocularis Immunoglobulin 0.003 0.053 0.0227
Schistosoma mansoni serine/threonine protein kinase 0.04 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0021 0.031 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.1489 0.146
Brugia malayi Cytochrome P450 family protein 0.0067 0.1489 0.1217
Loa Loa (eye worm) CYP4Cod1 0.0032 0.058 0.0548
Loa Loa (eye worm) hypothetical protein 0.0036 0.0697 0.0665
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0021 0.031 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0021 0.031 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0203 0.4956 0.4795
Mycobacterium leprae Conserved hypothetical protein 0.0021 0.031 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.04 1 1
Loa Loa (eye worm) cytochrome P450 0.0021 0.031 0.0277
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0136 0.3238 0.3022
Loa Loa (eye worm) hypothetical protein 0.003 0.053 0.0497
Trichomonas vaginalis CAMK family protein kinase 0.04 1 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.003 0.053 0.0227
Trichomonas vaginalis CAMK family protein kinase 0.04 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0021 0.031 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0021 0.031 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.003 0.053 0.0227
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0203 0.4956 0.4939
Echinococcus granulosus twitchin 0.0034 0.0641 0.0342
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0021 0.031 0.5
Schistosoma mansoni nephrin 0.0033 0.0603 0.0603
Loa Loa (eye worm) hypothetical protein 0.003 0.053 0.0497
Loa Loa (eye worm) hypothetical protein 0.0036 0.0697 0.0665
Echinococcus granulosus Immunoglobulin 0.003 0.053 0.0227
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.058 0.0548
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0021 0.031 0.5
Trypanosoma brucei cytochrome P450, putative 0.0032 0.058 0.0279
Schistosoma mansoni kinase 0.0366 0.9132 0.9132
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0021 0.031 0.5
Echinococcus multilocularis roundabout 2 0.0036 0.0697 0.0399
Loa Loa (eye worm) hypothetical protein 0.003 0.053 0.0497

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.007 uM Cytotoxicity against human MCF7 cells after 5 days by SRB assay ChEMBL. 24867403
GI50 (functional) = 0.48 uM Antiproliferative activity against human HCC1954 cells assessed as growth inhibition after 5 days by SRB assay ChEMBL. 23829549
IC50 (binding) = 2 nM Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay ChEMBL. 23829549
IC50 (binding) = 4 nM Inhibition of PLK-4 (unknown origin) ChEMBL. 25791677
IC50 (binding) = 0.004 uM 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) = 0.022 uM Inhibition of KDR (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (binding) = 0.035 uM Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (ADMET) = 0.94 uM Inhibition of CYP3A4 (unknown origin) using BFC substrate after 30 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) = 1 uM Inhibition of CYP2C19 (unknown origin) using MFC as substrate after 30 mins by fluorescence assay ChEMBL. 23829549
IC50 (ADMET) = 1 uM Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) = 1.3 uM Inhibition of CYP2C9 (unknown origin) using MFC as substrate after 45 mins by fluorescence assay ChEMBL. 23829549
IC50 (ADMET) = 1.4 uM Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) = 8.9 uM Inhibition of CYP2D6 (unknown origin) using AMMC substrate after 45 mins by fluorescence assay ChEMBL. 24867403
IC50 (ADMET) = 9 uM Inhibition of CYP2D6 (unknown origin) using AMMC as substrate after 30 mins by fluorescence assay ChEMBL. 23829549
IC50 (ADMET) > 10 uM Inhibition of CYP1A2 (unknown origin) using CEC as substrate after 15 mins by fluorescence assay ChEMBL. 23829549
IC50 (ADMET) = 10 uM Inhibition of CYP3A4 (unknown origin) after 10 mins by fluorescence assay ChEMBL. 23829549
IC50 (binding) > 10 uM Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay ChEMBL. 23829549
IC50 (binding) > 10 uM Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay ChEMBL. 23829549
IC50 (binding) > 10 uM Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay ChEMBL. 23829549
IC50 (ADMET) > 10 uM Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluorescence assay ChEMBL. 24867403
T1/2 (ADMET) = 7 min Half life in mouse liver microsomes at 1 uM in presence of NADPH by LC-MS method ChEMBL. 24867403

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

3 literature references were collected for this gene.

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