Detailed information for compound 1906899

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.507 | Formula: C29H22F2N4O2
  • H donors: 3 H acceptors: 3 LogP: 4.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)c1ccc(c(c1)F)C(=O)N[C@@H](C(=O)Nc1ccncc1)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m1/s1
  • InChiKey: QLYGOABRPGBQNG-HHHXNRCGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Matrixin family protein 0.175959 0.676581 1
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0226078 0.0407721 0.128795
Loa Loa (eye worm) hypothetical protein 0.0780055 0.270456 0.398888
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0201102 0.0304165 0.0304165
Loa Loa (eye worm) hypothetical protein 0.0521102 0.163092 0.239976
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0891267 0.316566 1
Loa Loa (eye worm) hypothetical protein 0.0682571 0.230039 0.339065
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0148079 0.00843278 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0139904 0.00504354 0.015932
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0226078 0.0407721 0.0407721
Mycobacterium ulcerans hydrolase 0.0780055 0.270456 1
Brugia malayi Matrixin family protein 0.0682571 0.230039 0.338077
Echinococcus multilocularis disintegrin and metalloproteinase 0.01553 0.0114269 0.0114269
Loa Loa (eye worm) matrix metalloproteinase 0.0682571 0.230039 0.339065
Echinococcus granulosus disintegrin and metalloproteinase 0.01553 0.0114269 0.0114269
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0226078 0.0407721 0.0407721
Brugia malayi Reprolysin 0.0150523 0.00944602 0.0110852
Mycobacterium leprae PROBABLE HYDROLASE 0.0780055 0.270456 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0148079 0.00843278 0.5
Loa Loa (eye worm) hypothetical protein 0.0159176 0.0130339 0.0178728
Loa Loa (eye worm) hypothetical protein 0.0891267 0.316566 0.467136
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0148079 0.00843278 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0201102 0.0304165 0.0304165
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0148079 0.00843278 0.5
Onchocerca volvulus Matrilysin homolog 0.167132 0.639985 1
Brugia malayi ADAM-TS Spacer 1 family protein 0.0230393 0.0425612 0.0601728
Brugia malayi hypothetical protein 0.0241821 0.0472992 0.0671961
Brugia malayi Matrixin family protein 0.0682571 0.230039 0.338077
Loa Loa (eye worm) matrixin family protein 0.175959 0.676581 1
Brugia malayi Matrixin family protein 0.0682571 0.230039 0.338077
Brugia malayi Hemopexin family protein 0.0868323 0.307053 0.452237
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.253965 1 1
Loa Loa (eye worm) hypothetical protein 0.0682571 0.230039 0.339065
Schistosoma mansoni hypothetical protein 0.0868323 0.307053 0.969949
Loa Loa (eye worm) reprolysin 0.0226078 0.0407721 0.0589285
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0226078 0.0407721 0.128795
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0146249 0.00767428 0.0242423
Brugia malayi Disintegrin family protein 0.01553 0.0114269 0.0140216
Loa Loa (eye worm) matrixin family protein 0.146263 0.553457 0.817762
Echinococcus granulosus adam 0.0241821 0.0472992 0.0472992
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0822733 0.288151 0.910241
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0241821 0.0472992 0.149413
Schistosoma mansoni dihydroceramide desaturase 0.01553 0.0114269 0.0360965
Loa Loa (eye worm) hypothetical protein 0.0230393 0.0425612 0.0615766
Onchocerca volvulus 0.0868323 0.307053 0.187865
Echinococcus multilocularis adam 17 protease 0.0146249 0.00767428 0.00767428
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0780055 0.270456 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0780055 0.270456 0.397989
Echinococcus granulosus adam 17 protease 0.0221805 0.0390004 0.0390004
Echinococcus multilocularis adam 0.0241821 0.0472992 0.0472992
Brugia malayi Matrixin family protein 0.0682571 0.230039 0.338077
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.253965 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.146263 0.553457 0.78893
Schistosoma mansoni cathepsin D (A01 family) 0.0139904 0.00504354 0.015932

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.12 nM Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi CA-I/72 infected in mouse C2C12 cells after 72 hrs ChEMBL. 24900854
EC50 (functional) = 0.12 nM Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mouse C2C12 cells after 72 hrs by DAPI staining method ChEMBL. 25101801
Inhibition (ADMET) = 14 % Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin demethylation to acetaminophen at 1 uM after 10 mins in presence of NADPH ChEMBL. 24900854
Inhibition (ADMET) = 14 % Inhibition of CYP1A2 in human liver microsomes at 1 uM ChEMBL. 25101801
Inhibition (ADMET) = 30 % Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol hydroxylation to 4'-hydroxybufuralol at 1 uM after 10 mins in presence of NADPH ChEMBL. 24900854
Inhibition (ADMET) = 30 % Inhibition of CYP2D6 in human liver microsomes at 1 uM ChEMBL. 25101801
Inhibition (functional) = 51.6 % Antitrypanosomal activity against Trypanosoma cruzi Y luc infected in mouse assessed as inhibition of parasitemia at 40 mg/kg, ip bid in 20% Kolliphor administered for 4 consecutive days starting on day 3 of infection measured on day 7 post infection relative to vehicle-treated control ChEMBL. 25101801
Inhibition (ADMET) = 60 % Inhibition of CYP3A4 in human liver microsomes assessed as midazolam hydroxylation to 1'-hydroxymidazolam at 1 uM after 10 mins in presence of NADPH ChEMBL. 24900854
Inhibition (ADMET) = 60 % Inhibition of CYP3A4 in human liver microsomes at 1 uM ChEMBL. 25101801
Inhibition (ADMET) = 91 % Inhibition of CYP2C9 in human liver microsomes assessed as tolbutamide hydroxylation to hydroxytolbutamide at 1 uM after 10 mins in presence of NADPH ChEMBL. 24900854
Inhibition (ADMET) = 91 % Inhibition of CYP2C9 in human liver microsomes at 1 uM ChEMBL. 25101801
T1/2 (ADMET) = 18 min Half life in human liver microsomes at 1 uM by LC-MS/MS analysis in presence of NADPH ChEMBL. 24900854
T1/2 (ADMET) = 18 min Half life in human liver microsomes ChEMBL. 25101801
T1/2 (ADMET) = 27 min Half life in mouse liver microsomes at 1 uM by LC-MS/MS analysis in presence of NADPH ChEMBL. 24900854
T1/2 (ADMET) = 27 min Half life in mouse liver microsomes ChEMBL. 25101801

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 24900854

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.

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