Detailed information for compound 1490968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.43 | Formula: C21H24F3N3O
  • H donors: 1 H acceptors: 2 LogP: 4.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccc(cc1)n1nc(c2c1CCCC2)C(F)(F)F)NC1CCCC1
  • InChi: 1S/C21H24F3N3O/c22-21(23,24)20-17-7-3-4-8-18(17)27(26-20)16-11-9-14(10-12-16)13-19(28)25-15-5-1-2-6-15/h9-12,15H,1-8,13H2,(H,25,28)
  • InChiKey: JUCJQZNUMLLICR-UHFFFAOYSA-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 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
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 donovani 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
Brugia malayi 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
Trypanosoma cruzi 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
Trypanosoma congolense 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) 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
Loa Loa (eye worm) CYP4Cod1 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 cytochrome P450 56 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
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_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family 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
Leishmania major 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0061 0.0428 0.1171
Loa Loa (eye worm) ILVBL protein 0.0206 0.2106 0.6596
Schistosoma mansoni acetolactate synthase 0.0291 0.3083 0.9634
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0341 0.3653 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.011 0.0998 0.5055
Brugia malayi hypothetical protein 0.004 0.0186 0.051
Mycobacterium ulcerans hypothetical protein 0.0341 0.3653 1
Brugia malayi glutaminase DH11.1 0.0301 0.3192 0.8739
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.011 0.0998 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0195 0.1975 0.5
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0195 0.1975 0.5407
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.011 0.0998 1
Loa Loa (eye worm) glutaminase 2 0.0301 0.3192 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.011 0.0998 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0143 0.0449
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0195 0.1975 0.5407
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.031 0.0411
Treponema pallidum pyruvate oxidoreductase 0.005 0.0301 0.5
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0341 0.3653 1
Mycobacterium ulcerans acetolactate synthase 0.0195 0.1975 0.5407
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.031 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.031 0.0848
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.005 0.0301 1
Schistosoma mansoni acetolactate synthase 0.0291 0.3083 0.9634
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.031 0.0126
Brugia malayi Cytochrome P450 family protein 0.0036 0.0143 0.0393
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0341 0.3653 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.031 0.0971
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.031 0.0411
Loa Loa (eye worm) glutaminase 0.0301 0.3192 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.011 0.0998 1
Mycobacterium ulcerans glutaminase 0.0301 0.3192 0.8739
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.005 0.0301 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0195 0.1975 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0341 0.3653 1
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0341 0.3653 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.031 0.0126
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0341 0.3653 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0195 0.1979 0.6199
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.031 0.0411
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.031 1
Schistosoma mansoni glutaminase 0.0301 0.3192 1
Trichomonas vaginalis glutaminase, putative 0.0301 0.3192 1
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0341 0.3653 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0195 0.1975 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0146 0.1408 0.3304
Mycobacterium ulcerans 2-oxoglutarate ferredoxin oxidoreductase subunit beta 0.005 0.0301 0.0824
Mycobacterium ulcerans hypothetical protein 0.011 0.0998 0.2733

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 100 % Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method relative to cyclothiazide ChEMBL. 21128618
EC50 (binding) = 4.2 Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method ChEMBL. 21128618
IC50 (ADMET) = 0.2 uM Inhibition of human CYP2C9 by fluorescence assay ChEMBL. 21128618
IC50 (ADMET) = 0.7 uM Inhibition of human CYP3A4 by fluorescence assay ChEMBL. 21128618
IC50 (ADMET) = 8 uM Inhibition of human CYP2D6 by fluorescence assay ChEMBL. 21128618

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

1 literature reference was collected for this gene.

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