Detailed information for compound 1785156

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 666.004 | Formula: C33H34BrClN4O4
  • H donors: 2 H acceptors: 3 LogP: 6.03 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN[C@H](C(=O)N[C@H]1CN(c2c(N(C1=O)Cc1c(OC)ccc3c1ccc(c3)Br)cccc2)C(=O)c1ccc(cc1)C)C.Cl
  • InChi: 1S/C33H33BrN4O4.ClH/c1-20-9-11-22(12-10-20)32(40)38-19-27(36-31(39)21(2)35-3)33(41)37(28-7-5-6-8-29(28)38)18-26-25-15-14-24(34)17-23(25)13-16-30(26)42-4;/h5-17,21,27,35H,18-19H2,1-4H3,(H,36,39);1H/t21-,27-;/m0./s1
  • InChiKey: DPMXDKUIEMIVNP-YMZODZAASA-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
Homo sapiens X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum 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
Loa Loa (eye worm) cytochrome P450 family protein 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 cytochrome P450, putative 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
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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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 mexicana 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
Leishmania major 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
Candida albicans cytochrome P450 556 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
Leishmania braziliensis 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
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
Loa Loa (eye worm) CYP4Cod1 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
Trypanosoma congolense cytochrome P450, putative 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
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0065 1 0.5
Loa Loa (eye worm) CYP4Cod1 0.0015 0.078 0.078
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0065 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.078 0.078
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.078 0.5
Trypanosoma brucei cytochrome P450, putative 0.0015 0.078 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.0065 1 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.078 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.078 0.078
Schistosoma mansoni inhibitor of apoptosis protein 0.0065 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.078 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 1 1
Onchocerca volvulus Deterin homolog 0.0065 1 0.5
Echinococcus multilocularis inhibitor of apoptosis protein 0.0065 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 1 1
Onchocerca volvulus 0.0065 1 0.5
Schistosoma mansoni hypothetical protein 0.0065 1 0.5
Leishmania major cytochrome p450-like protein 0.0015 0.078 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0065 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.006 uM Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay ChEMBL. 24093940
IC50 (ADMET) = 1.4 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 24093940
IC50 (binding) = 30.3 uM Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay ChEMBL. 24093940

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.

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