Detailed information for compound 1681394

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.463 | Formula: C24H24FN3O4
  • H donors: 2 H acceptors: 4 LogP: 4.04 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@@H](c1ccccc1C)NC(=O)c1nn(c(c1)OCC1CC1)c1ccccc1F
  • InChi: 1S/C24H24FN3O4/c1-15-6-2-3-7-17(15)19(13-23(29)30)26-24(31)20-12-22(32-14-16-10-11-16)28(27-20)21-9-5-4-8-18(21)25/h2-9,12,16,19H,10-11,13-14H2,1H3,(H,26,31)(H,29,30)/t19-/m0/s1
  • InChiKey: HEVPKOFLFHIHOI-IBGZPJMESA-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 cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cathepsin A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans hypothetical protein Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis family S10 non peptidase ue (S10 family) Get druggable targets OG5_126663 All targets in OG5_126663
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) Get druggable targets OG5_126663 All targets in OG5_126663
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense serine carboxypeptidase III precursor, putative Get druggable targets OG5_126663 All targets in OG5_126663
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative Get druggable targets OG5_126663 All targets in OG5_126663
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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 serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Echinococcus multilocularis lysosomal protective protein Get druggable targets OG5_126663 All targets in OG5_126663
Loa Loa (eye worm) 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
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 major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma congolense 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
Echinococcus granulosus family S10 non peptidase ue S10 family Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus lysosomal protective protein Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans one of three Carboxypeptidase Y-like genes Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative Get druggable targets OG5_126663 All targets in OG5_126663
Brugia malayi Cytochrome P450 family 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
Schistosoma japonicum ko:K01287 carboxypeptidase C [EC3.4.16.5], putative Get druggable targets OG5_126663 All targets in OG5_126663
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani serine carboxypeptidase (CBP1), putative Get druggable targets OG5_126663 All targets in OG5_126663
Leishmania mexicana serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
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
Trypanosoma brucei serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Schistosoma mansoni family S10 unassigned peptidase (S10 family) Get druggable targets OG5_126663 All targets in OG5_126663
Brugia malayi Serine carboxypeptidase F41C3.5 precursor Get druggable targets OG5_126663 All targets in OG5_126663
Leishmania infantum serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative Get druggable targets OG5_126663 All targets in OG5_126663
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense serine carboxypeptidase III precursor, putative Get druggable targets OG5_126663 All targets in OG5_126663
Schistosoma japonicum expressed protein Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei gambiense serine carboxypeptidase III precursor, putative Get druggable targets OG5_126663 All targets in OG5_126663
Schistosoma japonicum Lysosomal protective protein precursor, putative Get druggable targets OG5_126663 All targets in OG5_126663
Leishmania braziliensis serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Trypanosoma brucei gambiense serine carboxypeptidase III precursor, putative,serine peptidase, Clan SC, Family S10 Get druggable targets OG5_126663 All targets in OG5_126663
Leishmania infantum cytochrome p450-like 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

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
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0015 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0015 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.9812 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.9812 0.9812
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0015 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0015 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0015 1 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0015 1 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0015 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0015 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0015 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0015 1 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0015 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.9812 0.9812
Loa Loa (eye worm) CYP4Cod1 0.0015 0.9812 0.9812
Echinococcus multilocularis lysosomal protective protein 0.0015 1 1
Echinococcus granulosus lysosomal protective protein 0.0015 1 1

Activities

Activity type Activity value Assay description Source Reference
Emax (ADMET) = 72 % Induction of CYP3A4 relative to control ChEMBL. 22861813
IC50 (ADMET) = 15 nM Inhibition of CYP3A4 ChEMBL. 22861813
IC50 (binding) = 0.015 uM Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis ChEMBL. 22861813
IC50 (binding) = 27 uM Inhibition of human recombinant NEP using Mca-RPPGFSAFK(Dnp)-OH as substrate incubated for 15 mins prior to substrate addition measured after 20 to 30 mins by fluorimetric analysis ChEMBL. 22861813

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.

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