Detailed information for compound 946396

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.596 | Formula: C31H30N4O2
  • H donors: 2 H acceptors: 2 LogP: 4.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)[nH]nc3/C=C/c1ccc(cc1)CN1CCOCC1)C(=O)N2
  • InChi: 1S/C31H30N4O2/c1-20-2-10-28-25(16-20)31(30(36)32-28)18-26(31)23-8-9-24-27(33-34-29(24)17-23)11-7-21-3-5-22(6-4-21)19-35-12-14-37-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b11-7+/t26-,31-/m0/s1
  • InChiKey: AHXHWEURVLCQAX-MDTIIALHSA-N  

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 cytochrome P450, family 2, subfamily C, polypeptide 19 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
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
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 congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Leishmania mexicana cytochrome p450-like 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
Schistosoma mansoni kinase Get druggable targets OG5_134726 All targets in OG5_134726
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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 cruzi cytochrome P450, putative 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 cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like 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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Echinococcus multilocularis Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Echinococcus granulosus Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 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
Leishmania major cytochrome p450-like 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
Trypanosoma brucei cytochrome P450, putative 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0135 0.5473 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0058 0.17 0.2286
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.17 0.1448
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0058 0.17 0.2286
Trichomonas vaginalis CAMK family protein kinase 0.0058 0.17 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0058 0.17 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0058 0.17 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0058 0.17 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0058 0.17 0.5
Brugia malayi hypothetical protein 0.0035 0.0581 0.0581
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0058 0.17 0.17
Trichomonas vaginalis CAMK family protein kinase 0.0058 0.17 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.1746 0.1746
Trichomonas vaginalis CAMK family protein kinase 0.0058 0.17 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0058 0.17 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0058 0.17 1
Giardia lamblia Kinase, PLK 0.0058 0.17 0.5
Schistosoma mansoni kinase 0.0192 0.8306 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0227 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0 0.5
Trypanosoma brucei polo-like protein kinase 0.0058 0.17 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0058 0.17 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0058 0.17 1
Trichomonas vaginalis CAMK family protein kinase 0.0058 0.17 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0058 0.17 0.17
Brugia malayi Cytochrome P450 family protein 0.0059 0.1746 0.1746
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0135 0.5473 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.013 uM Growth inhibition of human MDA-MB-468 cells after 5 days by SRB assay ChEMBL. 25723005
GI50 (functional) = 0.08 uM Cytotoxicity against human MCF7 cells after 5 days by SRB assay ChEMBL. 24867403
IC50 (binding) = 3.1 nM Inhibition of PLK4 (unknown origin) by ELISA ChEMBL. 25723005
IC50 (binding) = 7.2 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 (ADMET) = 1 uM Inhibition of CYP2C9 (unknown origin) by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) = 1.2 uM Inhibition of CYP2C19 (unknown origin) by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) = 3 uM Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay ChEMBL. 25723005
IC50 (ADMET) = 6.2 uM Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay ChEMBL. 25723005
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) = 13 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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