Detailed information for compound 135183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.798 | Formula: C32H47N3O4S
  • H donors: 0 H acceptors: 3 LogP: 6.41 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N(C1CCN(CC1)CC[C@@H](c1ccccc1)CN(S(=O)(=O)c1ccccc1)C)CC1CCCCC1
  • InChi: 1S/C32H47N3O4S/c1-3-39-32(36)35(25-27-13-7-4-8-14-27)30-20-23-34(24-21-30)22-19-29(28-15-9-5-10-16-28)26-33(2)40(37,38)31-17-11-6-12-18-31/h5-6,9-12,15-18,27,29-30H,3-4,7-8,13-14,19-26H2,1-2H3/t29-/m1/s1
  • InChiKey: WMHAPICIKIEXDX-GDLZYMKVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0011 0.0095 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.354 0.354
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0011 0.0095 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0011 0.0095 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.354 0.354
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0011 0.0095 1
Onchocerca volvulus 0.0011 0.0095 0.5
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0011 0.0095 0.5
Schistosoma mansoni topbp1 0.0011 0.0095 0.0095
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0.0095 1
Echinococcus multilocularis geminin 0.0171 1 1
Schistosoma mansoni topbp1 0.0011 0.0095 0.0095
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0095 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0095 1
Echinococcus multilocularis nibrin 0.0011 0.0095 0.0095
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0011 0.0095 0.5
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.354 0.354
Echinococcus granulosus nibrin 0.0011 0.0095 0.0095
Plasmodium falciparum replication factor C subunit 1, putative 0.0011 0.0095 0.5
Toxoplasma gondii ATPase, AAA family protein 0.0011 0.0095 0.5
Loa Loa (eye worm) TAR-binding protein 0.0067 0.354 1
Echinococcus multilocularis replication factor c subunit 1 0.0011 0.0095 0.0095
Brugia malayi RNA binding protein 0.0067 0.354 1
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Chlamydia trachomatis DNA ligase 0.0011 0.0095 0.5
Loa Loa (eye worm) RNA binding protein 0.0067 0.354 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0095 1
Schistosoma mansoni chromosome transmission fidelity factor 0.0011 0.0095 0.0095
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0011 0.0095 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0095 1
Treponema pallidum DNA ligase (lig) 0.0011 0.0095 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0.0095 1
Schistosoma mansoni DNA ligase IV 0.0011 0.0095 0.0095
Plasmodium vivax replication factor C subunit 1, putative 0.0011 0.0095 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0.0095 0.5
Brugia malayi TAR-binding protein 0.0067 0.354 1
Echinococcus granulosus replication factor c subunit 1 0.0011 0.0095 0.0095
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.354 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0011 0.0095 0.5
Trypanosoma cruzi FHA domain containing protein, putative 0.0011 0.0095 0.5
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0011 0.0095 0.5
Entamoeba histolytica hypothetical protein 0.0011 0.0095 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.354 0.354
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.354 1
Schistosoma mansoni hypothetical protein 0.0171 1 1
Trichomonas vaginalis replication factor C large subunit, putative 0.0011 0.0095 1
Giardia lamblia Replication factor C, subunit 1 0.0011 0.0095 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0.0095 0.5
Schistosoma mansoni hypothetical protein 0.0171 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.354 0.354
Schistosoma mansoni tar DNA-binding protein 0.0067 0.354 0.354
Schistosoma mansoni tar DNA-binding protein 0.0067 0.354 0.354
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0095 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 35 nM Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells ChEMBL. 11549450
IC50 (binding) = 35 nM Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells ChEMBL. 11549450
IC95 (functional) 0 uM Antiviral activity in PBMC cell-based assay using R5 HIV-1 viral isolate YU-2; Not determined. ChEMBL. 11549450

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.