Detailed information for compound 1835964

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.499 | Formula: C24H19F4N5O2S
  • H donors: 1 H acceptors: 5 LogP: 4.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1cc2n(c3ccccn3)c(c(c2cc1F)C#N)c1ccc(cn1)S(=O)(=O)N[C@H](C(F)(F)F)C
  • InChi: 1S/C24H19F4N5O2S/c1-3-15-10-21-17(11-19(15)25)18(12-29)23(33(21)22-6-4-5-9-30-22)20-8-7-16(13-31-20)36(34,35)32-14(2)24(26,27)28/h4-11,13-14,32H,3H2,1-2H3/t14-/m0/s1
  • InChiKey: XIYFVTRDXPGMEW-AWEZNQCLSA-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 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 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cytochrome P450 556 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 similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
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 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_126582 All targets in OG5_126582
Leishmania mexicana 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
Leishmania donovani 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
Loa Loa (eye worm) cytochrome P450 family protein 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) 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
Trypanosoma congolense 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
Brugia malayi Cytochrome P450 family 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania major cytochrome p450-like 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

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 %
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
Echinococcus multilocularis histone deacetylase 7 0.0799 0.6567 0.6567
Schistosoma mansoni tyrosine kinase 0.0155 0.0599 0.0574
Brugia malayi Furin-like cysteine rich region family protein 0.0291 0.1862 0.184
Schistosoma mansoni histone deacetylase hda2 0.0492 0.3726 0.3708
Toxoplasma gondii histone deacetylase HDAC1 0.0799 0.6567 0.4528
Echinococcus multilocularis histone deacetylase 6 0.0811 0.668 0.668
Loa Loa (eye worm) hypothetical protein 0.0492 0.3726 0.3708
Plasmodium vivax histone deacetylase, putative 0.0799 0.6567 0.4528
Echinococcus granulosus histone deacetylase 6 0.0799 0.6567 0.6558
Trypanosoma brucei histone deacetylase 3 0.0799 0.6567 0.4528
Echinococcus granulosus histone deacetylase 6 0.0811 0.668 0.6671
Echinococcus granulosus histone deacetylase 7 0.0799 0.6567 0.6558
Schistosoma mansoni tyrosine kinase 0.0156 0.0614 0.0589
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0156 0.0614 0.0589
Loa Loa (eye worm) hypothetical protein 0.0319 0.212 0.2099
Schistosoma mansoni tyrosine kinase 0.0155 0.0599 0.0574
Trypanosoma cruzi histone deacetylase, putative 0.0799 0.6567 0.4528
Echinococcus multilocularis insulin receptor 0.0093 0.0027 0.0027
Loa Loa (eye worm) TK/EGFR protein kinase 0.0291 0.1862 0.184
Loa Loa (eye worm) histone deacetylase 0.0799 0.6567 0.6558
Schistosoma mansoni tyrosine kinase 0.0155 0.0599 0.0574
Loa Loa (eye worm) histone deacetylase 7A 0.0799 0.6567 0.6558
Echinococcus granulosus histone deacetylase 8 0.0492 0.3726 0.3708
Schistosoma mansoni tyrosine kinase 0.0156 0.0614 0.0589
Plasmodium vivax histone deacetylase 2, putative 0.0799 0.6567 0.4528
Trypanosoma cruzi histone deacetylase, putative 0.0799 0.6567 0.4528
Brugia malayi Histone deacetylase family protein 0.0799 0.6567 0.6558
Echinococcus granulosus epidermal growth factor receptor 0.0291 0.1862 0.184
Schistosoma mansoni histone deacetylase 4 5 0.0799 0.6567 0.6558
Echinococcus granulosus histone deacetylase 6 0.0799 0.6567 0.6558
Trypanosoma brucei histone deacetylase 4 0.0799 0.6567 0.4528
Echinococcus multilocularis histone deacetylase 0.0799 0.6567 0.6567
Schistosoma mansoni tyrosine kinase 0.0291 0.1862 0.184
Loa Loa (eye worm) histone deacetylase 11 0.0492 0.3726 0.3708
Echinococcus multilocularis epidermal growth factor receptor 0.0291 0.1862 0.1862
Brugia malayi Histone deacetylase family protein 0.0799 0.6567 0.6558
Schistosoma mansoni histone deacetylase hda2 0.0811 0.668 0.6671
Echinococcus multilocularis histone deacetylase 6 0.0799 0.6567 0.6567
Brugia malayi histone deacetylase 11 0.0492 0.3726 0.3708
Echinococcus granulosus histone deacetylase 0.0799 0.6567 0.6558
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0093 0.0027 0.0027
Trypanosoma cruzi histone deacetylase, putative 0.0799 0.6567 0.4528
Schistosoma mansoni histone deacetylase 4 5 0.0799 0.6567 0.6558
Onchocerca volvulus Histone deacetylase 10 homolog 0.0492 0.3726 0.5
Echinococcus multilocularis histone deacetylase 6 0.0799 0.6567 0.6567
Echinococcus granulosus epidermal growth factor receptor 0.0156 0.0614 0.0589
Echinococcus multilocularis histone deacetylase 8 0.0492 0.3726 0.3726
Trypanosoma brucei histone deacetylase, putative 0.0799 0.6567 0.4528
Echinococcus multilocularis epidermal growth factor receptor 0.0156 0.0614 0.0614
Schistosoma mansoni histone deacetylase 1 2 3 0.0492 0.3726 0.3708
Loa Loa (eye worm) hypothetical protein 0.0307 0.2007 0.1985

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 54 % Activation of CYP3A4 (unknown origin) at 10 uM by PXR reporter gene assay ChEMBL. 24266880
IC50 (ADMET) > 10000 nM Toxicity in human HuH7 cells assessed as effect on GAPDH mRNA level ChEMBL. 24266880
IC50 (ADMET) > 10 uM Inhibition of CYP2C9 in human liver microsomes ChEMBL. 24266880
IC50 (ADMET) > 10 uM Inhibition of CYP2D6 in human liver microsomes ChEMBL. 24266880
IC50 (ADMET) > 10 uM Inhibition of CYP3A4 in human liver microsomes ChEMBL. 24266880

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24266880

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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