Detailed information for compound 977118

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.434 | Formula: C29H25Cl2N3O2
  • H donors: 0 H acceptors: 2 LogP: 5.27 Rotable bonds: 5 Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@](c1cncn1C)(c1ccc2c(c1)c(cc(=O)n2C)c1cccc(c1C)Cl)c1ccc(cc1)Cl
  • InChi: 1S/C29H25Cl2N3O2/c1-18-22(6-5-7-25(18)31)23-15-28(35)34(3)26-13-10-20(14-24(23)26)29(36-4,27-16-32-17-33(27)2)19-8-11-21(30)12-9-19/h5-17H,1-4H3/t29-/m1/s1
  • InChiKey: URJAQUYCRCFSSV-GDLZYMKVSA-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 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cytochrome P450 56 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
Trypanosoma cruzi cytochrome P450, putative 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 infantum 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
Trypanosoma cruzi cytochrome P450, putative 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
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
Leishmania major 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
Leishmania mexicana 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
Trypanosoma congolense 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_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
Brugia malayi Cytochrome P450 family 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
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

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigotes infected in BALB/c mouse assessed as suppression of parasitemia at 100 mg/kg, po after 7 days of infection for 8 to 27 days measured weekly for 8 weeks by microscopy ChEMBL. 19239254
Activity (functional) Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigotes infected in BALB/c mouse assessed as suppression of parasitemia in blood culture at 100 mg/kg, po twice a day after 7 days of infection for 8 to 13 days and 50 mg/kg, po for 14 to 27 days measured after 100 days by microscopy ChEMBL. 19239254
Activity (functional) Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigotes infected in BALB/c mouse assessed as suppression of parasitemia at 100 mg/kg, po twice a day after 7 days of infection for 8 to 13 days and 50 mg/kg, po for 14 to 27 days measured weekly for 8 weeks by microscopy ChEMBL. 19239254
Activity (binding) = 0.62 Inhibition of Trypanosoma cruzi recombinant sterol 14-alpha-demethylase assessed as drug/enzyme molar ratio required to produce 50 percent decrease in turnover number ChEMBL. 19239254
Activity (binding) = 48 Inhibition of human sterol 14-alpha-demethylase assessed as drug/enzyme molar ratio required to produce 50 percent decrease in turnover number ChEMBL. 19239254
Cmax (ADMET) = 5 uM Cmax in BALB/c mouse at 50 mg/kg, po ChEMBL. 19239254
EC50 (functional) = 0.6 nM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes expressing beta-galactosidase in mouse 3T3 fibroblast after 7 days by alamar blue assay ChEMBL. 19239254
IC50 (ADMET) = 870 nM Inhibition of human recombinant CYP3A4 ChEMBL. 19239254
T1/2 (ADMET) = 4 hr Elimination half life in BALB/c mouse at 50 mg/kg, po ChEMBL. 19239254

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 19239254

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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