Detailed information for compound 504418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.669 | Formula: C27H36FN5O4S
  • H donors: 2 H acceptors: 4 LogP: 3.9 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N1CC[C@H]([C@@H](C1)CN1CCC[C@H](C1)Cc1ccc(cc1)F)NC(=O)Nc1sc(c(n1)C)C(=O)C
  • InChi: 1S/C27H36FN5O4S/c1-17-24(18(2)34)38-26(29-17)31-25(35)30-23-10-12-33(27(36)37-3)16-21(23)15-32-11-4-5-20(14-32)13-19-6-8-22(28)9-7-19/h6-9,20-21,23H,4-5,10-16H2,1-3H3,(H2,29,30,31,35)/t20-,21+,23+/m0/s1
  • InChiKey: DHQXUOIIIYPFBB-QZNHQXDQSA-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 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0004 0.5 0.5
Mycobacterium leprae putative cytochrome p450 0.0004 0.5 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0004 0.5 0.5
Echinococcus multilocularis 0.0004 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0004 0.5 0.5
Brugia malayi cytochrome P450 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0004 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0004 0.5 0.5
Loa Loa (eye worm) CYP4Cod1 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0004 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0004 0.5 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0004 0.5 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0004 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0004 0.5 0.5
Schistosoma mansoni cytochrome P450 0.0004 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0004 0.5 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0004 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0004 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0004 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0004 0.5 0.5
Trypanosoma brucei cytochrome P450, putative 0.0004 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0004 0.5 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0004 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0004 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0004 0.5 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0004 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0004 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0004 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0004 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0004 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.3 nM Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins ChEMBL. 17418570
IC50 (binding) = 2.3 nM Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins ChEMBL. 17418570
IC50 (ADMET) = 10 nM Inhibition of human recombinant CYP2D6 ChEMBL. 17418570
IC50 (ADMET) = 10 nM Inhibition of human recombinant CYP2D6 ChEMBL. 17418570

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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