Detailed information for compound 1973438

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 881.075 | Formula: C50H60N10O5
  • H donors: 4 H acceptors: 6 LogP: 5.81 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCN1CC(=O)N2C(N1C(=O)NCc1ccccc1)CN(C(=O)C2Cc1ccc(cc1)O)Cc1cccc2c1n(C)cc2C(=O)Nc1ccc(nc1)NC1CC(C)(C)N(C(C1)(C)C)C
  • InChi: 1S/C50H60N10O5/c1-8-23-58-32-44(62)59-41(24-33-17-20-38(61)21-18-33)47(64)57(31-43(59)60(58)48(65)52-27-34-13-10-9-11-14-34)29-35-15-12-16-39-40(30-55(6)45(35)39)46(63)54-36-19-22-42(51-28-36)53-37-25-49(2,3)56(7)50(4,5)26-37/h8-22,28,30,37,41,43,61H,1,23-27,29,31-32H2,2-7H3,(H,51,53)(H,52,65)(H,54,63)
  • InChiKey: XCMBYAPIZRSJSM-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 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis 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
Loa Loa (eye worm) 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
Trypanosoma congolense 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
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
Trypanosoma brucei cytochrome P450, putative 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 donovani cytochrome p450-like protein 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
Leishmania mexicana cytochrome p450-like 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
Brugia malayi Cytochrome P450 family 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 cruzi 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
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
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
Onchocerca volvulus 0.0036 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.2051 0.5
Onchocerca volvulus 0.0036 1 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.2051 0.5
Brugia malayi Cytochrome P450 family protein 0.0015 0.2051 0.2051
Onchocerca volvulus 0.0036 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.2051 0.5
Loa Loa (eye worm) CYP4Cod1 0.0015 0.2051 0.2051
Loa Loa (eye worm) DOMON domain-containing protein 0.0036 1 1
Onchocerca volvulus 0.0036 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.2051 0.2051
Schistosoma mansoni hypothetical protein 0.0036 1 1
Brugia malayi Cytochrome P450 family protein 0.0015 0.2051 0.2051
Loa Loa (eye worm) hypothetical protein 0.0036 1 1
Onchocerca volvulus 0.0036 1 0.5
Brugia malayi SEA domain containing protein 0.0036 1 1
Leishmania major cytochrome p450-like protein 0.0015 0.2051 0.5
Trypanosoma brucei cytochrome P450, putative 0.0015 0.2051 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.2051 0.2051
Loa Loa (eye worm) hypothetical protein 0.0011 0.0424 0.0424
Loa Loa (eye worm) hypothetical protein 0.0036 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7100 nM BindingDB_Patents: Inhibition Assay. This assay was performed in a 200 l volume in 96-well microtiter plates using cDNA-expressed human hepatic CYP3A4 (supersome, BD Gentest #456202). As a substrate for CYP3A4, 7-benzyloxy-4-trifluoromethyl-coumarin (BFC) was used. The compounds of Examples 1 to 5 and the substrate BFC were dissolved in 100% acetonitrile. The final volume of acetonitrile of the incubation mixture was less than 1% (volume/volume). A potassium phosphate buffer (pH 7.4, final concentration 0.1M), MgCl2 (final concentration 8.3 mM), EDTA (final concentration 1.67 mM), an inventive compound stock solution, CYP3A4 supersome, and NADPH (final concentration 0.25 mM) were added to each well. The reaction was initiated by adding the substrate (BFC, final concentration 30 M) at 37. The incubation was performed for 20 minutes and then the reaction was terminated by the addition of 75 ul of acetonitrile: 0.5 M tris-base=4:1 (volume/volume).Then, a fluorescent signal was measured using a fluorometer. ChEMBL. No reference

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

No literature references available for this target.

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