Detailed information for compound 2239820

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 718.297 | Formula: C37H46N6O5S2
  • H donors: 3 H acceptors: 6 LogP: 6.05 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1C[C@@H](N(C1)C(=O)N(Cc1csc(n1)C(C)C)C)C(=N[C@H](Cc1ccccc1)CC[C@H](N=C(OCc1cncs1)O)Cc1ccccc1)O
  • InChi: InChI=1S/C37H46N6O5S2/c1-25(2)35-40-30(23-49-35)20-42(3)37(47)43-21-31(44)18-33(43)34(45)39-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-36(46)48-22-32-19-38-24-50-32/h4-13,19,23-25,28-29,31,33,44H,14-18,20-22H2,1-3H3,(H,39,45)(H,41,46)/t28-,29-,31+,33+/m0/s1
  • InChiKey: WAWNWRVGWKZVLT-BFCWVFOTSA-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 No 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
Trypanosoma cruzi 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
Loa Loa (eye worm) 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
Brugia malayi Cytochrome P450 family 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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 infantum 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
Leishmania braziliensis cytochrome p450-like 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
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 brucei 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
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
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
Leishmania mexicana cytochrome p450-like protein 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
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 cytochrome P450, putative 0.0015 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0015 1 0.5
Leishmania major cytochrome p450-like protein 0.0015 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 1 0.5
Trypanosoma brucei cytochrome P450, putative 0.0015 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Loa Loa (eye worm) CYP4Cod1 0.0015 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 170 nM BindingDB_Patents: Inhibition Assay. The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-characterized selective activities: midazolam 1'-hydroxylase (Kronbach, T., et al. Mol. Pharmacol. 36, 89-96 [1989]) and testosterone 6beta -hydroxylase (Waxman, D. J., et al. Arch. Biochem. Biophys. 263, 424-436, [1988]). For midazolam hydroxylase determination the final concentrations of microsomal protein and terfenadine substrate were 0.25 mg/mL and 2.5 uM, respectively, and the LC-MS internal standard was 1alpha -hydroxytriazolam. For testosterone hydroxylase activity the final microsomal protein concentration was 0.5 mg/mL, the substrate concentration was 50 uM and the LC-MS internal standard was D7-labeled 6beta -hydroxytestosterone. After incubation at 37 C. for 5 minutes, metabolic reactions were terminated by treatment with quench solution containing the appropriate internal standard. ChEMBL. No reference
IC50 (binding) = 170 nM BindingDB_Patents: Inhibition Assay. The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-characterized selective activities: midazolam 1'-hydroxylase (Kronbach, T., et al. Mol. Pharmacol. 36, 89-96 [1989]) and testosterone 6beta -hydroxylase (Waxman, D. J., et al. Arch. Biochem. Biophys. 263, 424-436, [1988]). For midazolam hydroxylase determination the final concentrations of microsomal protein and terfenadine substrate were 0.25 mg/mL and 2.5 uM, respectively, and the LC-MS internal standard was 1alpha -hydroxytriazolam. For testosterone hydroxylase activity the final microsomal protein concentration was 0.5 mg/mL, the substrate concentration was 50 uM and the LC-MS internal standard was D7-labeled 6beta -hydroxytestosterone. After incubation at 37 C. for 5 minutes, metabolic reactions were terminated by treatment with quench solution containing the appropriate internal standard. ChEMBL. No reference
IC50 (binding) = 240 nM BindingDB_Patents: Inhibition Assay. The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-characterized selective activities: midazolam 1'-hydroxylase (Kronbach, T., et al. Mol. Pharmacol. 36, 89-96 [1989]) and testosterone 6beta -hydroxylase (Waxman, D. J., et al. Arch. Biochem. Biophys. 263, 424-436, [1988]). For midazolam hydroxylase determination the final concentrations of microsomal protein and terfenadine substrate were 0.25 mg/mL and 2.5 uM, respectively, and the LC-MS internal standard was 1alpha -hydroxytriazolam. For testosterone hydroxylase activity the final microsomal protein concentration was 0.5 mg/mL, the substrate concentration was 50 uM and the LC-MS internal standard was D7-labeled 6beta -hydroxytestosterone. After incubation at 37 C. for 5 minutes, metabolic reactions were terminated by treatment with quench solution containing the appropriate internal standard. ChEMBL. No reference
IC50 (binding) = 240 nM BindingDB_Patents: Inhibition Assay. The potencies of the compounds as inhibitors of human hepatic cytochromes P450 of the CYP3A subfamily (particularly CYP3A4) were assessed using well-characterized selective activities: midazolam 1'-hydroxylase (Kronbach, T., et al. Mol. Pharmacol. 36, 89-96 [1989]) and testosterone 6beta -hydroxylase (Waxman, D. J., et al. Arch. Biochem. Biophys. 263, 424-436, [1988]). For midazolam hydroxylase determination the final concentrations of microsomal protein and terfenadine substrate were 0.25 mg/mL and 2.5 uM, respectively, and the LC-MS internal standard was 1alpha -hydroxytriazolam. For testosterone hydroxylase activity the final microsomal protein concentration was 0.5 mg/mL, the substrate concentration was 50 uM and the LC-MS internal standard was D7-labeled 6beta -hydroxytestosterone. After incubation at 37 C. for 5 minutes, metabolic reactions were terminated by treatment with quench solution containing the appropriate internal standard. 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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