Detailed information for compound 1918120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 791.177 | Formula: C36H41ClF6N4O7
  • H donors: 2 H acceptors: 5 LogP: 4.96 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN([C@@H]1CC(CO)O)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F.Cl
  • InChi: 1S/C36H40F6N4O7.ClH/c1-51-19-20-52-30-6-3-2-5-29(30)44-15-17-45(18-16-44)33(50)34(53-26-9-7-24(8-10-26)35(37,38)39)12-4-14-46(31(34)21-25(48)23-47)32(49)27-22-43-13-11-28(27)36(40,41)42;/h2-3,5-11,13,22,25,31,47-48H,4,12,14-21,23H2,1H3;1H/t25?,31-,34+;/m1./s1
  • InChiKey: QLKVYUYEIZLSOY-QAJMXTGNSA-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 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens MDM2 proto-oncogene, E3 ubiquitin protein ligase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Candida albicans cytochrome P450 556 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 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
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 infantum 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
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 brucei gambiense 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
Trypanosoma brucei cytochrome P450, putative 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 donovani cytochrome p450-like 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 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
Brugia malayi Cytochrome P450 family protein 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.8119 1
Brugia malayi Cytochrome P450 family protein 0.0015 1 1
Schistosoma mansoni hypothetical protein 0.0013 0.8119 1
Echinococcus granulosus SWI:SNF matrix associated 0.0013 0.8119 1
Loa Loa (eye worm) CYP4Cod1 0.0015 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.8119 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.8119 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.8119 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.8119 1
Plasmodium vivax hypothetical protein, conserved 0.0013 0.8119 0.5
Brugia malayi brahma associated protein 60 kDa 0.0013 0.8119 0.8119
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0013 0.8119 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0013 0.8119 1
Trypanosoma brucei cytochrome P450, putative 0.0015 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.8119 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0013 0.8119 0.8119
Chlamydia trachomatis DNA topoisomerase I 0.0013 0.8119 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0013 0.8119 0.5
Leishmania major cytochrome p450-like protein 0.0015 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0013 0.8119 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0013 0.8119 0.8119
Loa Loa (eye worm) hypothetical protein 0.0011 0.5833 0.5833
Schistosoma mansoni brg-1 associated factor 0.0013 0.8119 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Onchocerca volvulus 0.0013 0.8119 1
Schistosoma mansoni hypothetical protein 0.0013 0.8119 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 1 0.5
Loa Loa (eye worm) brahma associated protein 0.0013 0.8119 0.8119
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0013 0.8119 1
Schistosoma mansoni hypothetical protein 0.0013 0.8119 1
Brugia malayi brahma associated protein 60 kDa 0.0013 0.8119 0.8119
Chlamydia trachomatis SWIB complex protein 0.0013 0.8119 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16 nM Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay ChEMBL. 24900882
IC50 (binding) = 24 nM Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay ChEMBL. 24900882
IC50 (functional) = 0.55 uM Antiproliferative activity against human SJSA1 cells expressing wild type p53 protein by cell Titer-Glo assay ChEMBL. 24900882
IC50 (ADMET) = 7.5 uM Inhibition of CYP3A4 (unknown origin) pre-incubated with enzyme ChEMBL. 24900882
IC50 (ADMET) > 30 uM Inhibition of CYP3A4 (unknown origin) co-incubated with enzyme ChEMBL. 24900882
IC50 (ADMET) > 30 uM Inhibition of CYP2D6 (unknown origin) co-incubated with enzyme ChEMBL. 24900882
IC50 (ADMET) > 30 uM Inhibition of CYP2C9 (unknown origin) co-incubated with enzyme ChEMBL. 24900882
IC50 (ADMET) > 30 uM Inhibition of CYP2D6 (unknown origin) pre-incubated with enzyme ChEMBL. 24900882
IC50 (ADMET) > 30 uM Inhibition of CYP2C9 (unknown origin) pre-incubated with enzyme ChEMBL. 24900882

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24900882

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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