Detailed information for compound 1821108

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.521 | Formula: C25H30FN3O5
  • H donors: 4 H acceptors: 3 LogP: 2.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H](CN1CCC2(CC1)Cc1c(O2)ccc(c1)F)COc1cc(O)ccc1NC(=O)NC1CC1
  • InChi: 1S/C25H30FN3O5/c26-17-1-6-22-16(11-17)13-25(34-22)7-9-29(10-8-25)14-20(31)15-33-23-12-19(30)4-5-21(23)28-24(32)27-18-2-3-18/h1,4-6,11-12,18,20,30-31H,2-3,7-10,13-15H2,(H2,27,28,32)/t20-/m0/s1
  • InChiKey: PYPUGVATTLSFNC-FQEVSTJZSA-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
Rattus norvegicus C-C chemokine receptor type 1 Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus neuropeptide receptor C-C chemokine receptor type 1   355 aa 298 aa 29.5 %
Schistosoma japonicum Rhodopsin, putative C-C chemokine receptor type 1   355 aa 328 aa 24.4 %
Loa Loa (eye worm) neuropeptide F receptor C-C chemokine receptor type 1   355 aa 346 aa 21.4 %
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %
Schistosoma mansoni neuropeptide F-like receptor C-C chemokine receptor type 1   355 aa 298 aa 23.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative C-C chemokine receptor type 1   355 aa 328 aa 24.4 %
Schistosoma mansoni adenoreceptor C-C chemokine receptor type 1   355 aa 321 aa 21.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor C-C chemokine receptor type 1   355 aa 320 aa 22.2 %
Schistosoma mansoni opsin-like receptor C-C chemokine receptor type 1   355 aa 315 aa 24.1 %
Loa Loa (eye worm) hypothetical protein C-C chemokine receptor type 1   355 aa 335 aa 24.2 %
Loa Loa (eye worm) hypothetical protein C-C chemokine receptor type 1   355 aa 285 aa 23.9 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor C-C chemokine receptor type 1   355 aa 363 aa 20.9 %
Echinococcus multilocularis allatostatin A receptor C-C chemokine receptor type 1   355 aa 303 aa 25.7 %
Onchocerca volvulus C-C chemokine receptor type 1   355 aa 302 aa 23.5 %
Brugia malayi putative neuropeptide receptor NPR1 C-C chemokine receptor type 1   355 aa 293 aa 24.6 %
Echinococcus granulosus allatostatin A receptor C-C chemokine receptor type 1   355 aa 302 aa 25.8 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor C-C chemokine receptor type 1   355 aa 361 aa 21.3 %
Echinococcus multilocularis neuropeptide receptor C-C chemokine receptor type 1   355 aa 301 aa 30.2 %
Onchocerca volvulus C-C chemokine receptor type 1   355 aa 298 aa 23.5 %
Onchocerca volvulus C-C chemokine receptor type 1   355 aa 330 aa 24.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative C-C chemokine receptor type 1   355 aa 302 aa 25.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0333 0.8987 0.8987
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.037 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.037 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0113 0.0113
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0333 0.8987 0.8987
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.037 1 1
Echinococcus granulosus lysosomal protective protein 0.037 1 1
Echinococcus multilocularis lysosomal protective protein 0.037 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.037 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.037 1 0.5
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0113 0.0113
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.099 0.099
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0113 0.0113
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.099 0.099
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0909 1
Loa Loa (eye worm) hypothetical protein 0.037 1 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.037 1 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.099 0.099
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0909 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.037 1 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0113 0.0113
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.037 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1104 0.1104
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.099 0.099
Loa Loa (eye worm) hypothetical protein 0.0013 0.0113 0.0113
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.037 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0113 0.0113
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0113 0.0113
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.037 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0827 0.0827
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1104 0.1104
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0113 0.0113
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0037 0.0768 0.0768
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.037 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00063 uM Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis ChEMBL. 24332486
IC50 (binding) = 0.101 uM Displacement of [125I]MIP-1alpha from rat CCR1 ChEMBL. 24332486
IC50 (binding) = 3.8 uM Inhibition of human ERG expressed in HEK cells after 3 hrs by ion flux electrophysiology ChEMBL. 24332486
permeability (ADMET) = 0.93 ucm/s Permeability across human Caco2 cells ChEMBL. 24332486

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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