Detailed information for compound 1490657

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.668 | Formula: C29H41N5O3
  • H donors: 1 H acceptors: 3 LogP: 3.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1C[C@H](C2)n1c(C)nc2c1CN(CC2)C(=O)OC(C)C
  • InChi: 1S/C29H41N5O3/c1-19(2)37-29(36)32-14-12-27-28(18-32)34(20(3)30-27)25-16-23-10-11-24(17-25)33(23)15-13-26(31-21(4)35)22-8-6-5-7-9-22/h5-9,19,23-26H,10-18H2,1-4H3,(H,31,35)/t23-,24+,25+,26-/m0/s1
  • InChiKey: PFYVMDZHMCKVLF-QUMGSSFMSA-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 chemokine (C-C motif) receptor 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.022 0.0639 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.022 0.0639 0.5
Plasmodium vivax hypothetical protein, conserved 0.022 0.0639 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.0639 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.0639 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.1672 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.022 0.0639 0.0745
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1452 0.8582 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.1672 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.022 0.0639 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.1672 1 1
Brugia malayi hypothetical protein 0.022 0.0639 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.022 0.0639 0.5
Leishmania major UDP-galactopyranose mutase 0.022 0.0639 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.1672 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.022 0.0639 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.0639 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.022 0.0639 0.5
Schistosoma mansoni amine oxidase 0.022 0.0639 0.0639
Echinococcus granulosus protoporphyrinogen oxidase 0.1452 0.8582 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.022 0.0639 0.0639
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.022 0.0639 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.022 0.0639 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.022 0.0639 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.022 0.0639 0.5
Onchocerca volvulus 0.022 0.0639 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.0639 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.022 0.0639 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.0639 0.5
Schistosoma mansoni amine oxidase 0.022 0.0639 0.0639
Toxoplasma gondii histone lysine-specific demethylase 0.022 0.0639 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.022 0.0639 0.0745
Brugia malayi SWIRM domain containing protein 0.022 0.0639 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) < 0.1 nM Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay ChEMBL. 21128663
Inhibition (binding) = 75 % Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells at 300 nM ChEMBL. 21128663
Papp (ADMET) = 5 10'-6 cm/s Apparent permeability from apical to basolateral side of human Caco2 cells ChEMBL. 21128663
Papp (ADMET) = 28 10'-6 cm/s Apparent permeability from basolateral to apical side of human Caco2 cells ChEMBL. 21128663

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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