Detailed information for compound 1764022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.967 | Formula: C24H30ClN3O2
  • H donors: 1 H acceptors: 3 LogP: 4.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC([C@H](C(=O)N1CC[C@@H](C(C1)(C)C)c1ccc(cc1)Cl)NC(=O)c1cccnc1)C
  • InChi: 1S/C24H30ClN3O2/c1-16(2)21(27-22(29)18-6-5-12-26-14-18)23(30)28-13-11-20(24(3,4)15-28)17-7-9-19(25)10-8-17/h5-10,12,14,16,20-21H,11,13,15H2,1-4H3,(H,27,29)/t20-,21-/m1/s1
  • InChiKey: MZZVGANHQUEBCM-NHCUHLMSSA-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 1 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 hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0023 0.0276 0.1166
Mycobacterium ulcerans methyltransferase 0.0016 0 0.5
Echinococcus granulosus ubiquitin specific protease 41 0.0073 0.2369 0.2369
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0073 0.2369 0.2369
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0073 0.2369 1
Echinococcus granulosus protein arginine N methyltransferase 7 0.0023 0.0276 0.0276
Mycobacterium tuberculosis Possible transferase 0.0016 0 0.5
Mycobacterium tuberculosis Putative methyltransferase 0.0016 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0016 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0016 0 0.5
Mycobacterium tuberculosis Possible conserved permease 0.0016 0 0.5
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0023 0.0276 0.1166
Echinococcus granulosus methyltransferase protein 5 0.0023 0.0276 0.0276
Loa Loa (eye worm) hypothetical protein 0.0023 0.0276 0.0276
Mycobacterium ulcerans methylase 0.0016 0 0.5
Plasmodium vivax phosphoethanolamine N-methyltransferase 0.0016 0 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0073 0.2369 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0073 0.2369 0.5
Mycobacterium ulcerans methyltransferase 0.0016 0 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0073 0.2369 1
Trypanosoma brucei protein arginine n-methyltransferase 7 0.0023 0.0276 0.1166
Mycobacterium ulcerans methyltransferase 0.0016 0 0.5
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0023 0.0276 0.0276
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0254 1 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0073 0.2369 0.2369
Toxoplasma gondii histone arginine methyltransferase PRMT3 0.0023 0.0276 0.0276
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0073 0.2369 0.2369
Plasmodium vivax protein arginine N-methyltransferase 1, putative 0.0016 0 0.5
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0023 0.0276 0.1166
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0073 0.2369 1
Mycobacterium ulcerans methyltransferase/methylase 0.0016 0 0.5
Mycobacterium ulcerans methyltransferase 0.0016 0 0.5
Mycobacterium tuberculosis Putative transferase 0.0016 0 0.5
Mycobacterium tuberculosis Possible methyltransferase 0.0016 0 0.5
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0023 0.0276 0.1166
Plasmodium falciparum phosphoethanolamine N-methyltransferase 0.0016 0 0.5
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0073 0.2369 0.2369
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0235 0.9204 0.9204
Mycobacterium ulcerans methyltransferase 0.0016 0 0.5
Mycobacterium leprae Hypothetical protein 0.0016 0 0.5
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0023 0.0276 0.1166
Brugia malayi Protein arginine N-methyltransferase 0.0023 0.0276 0.0276
Brugia malayi hypothetical protein 0.0023 0.0276 0.0276
Leishmania major arginine N-methyltransferase, type I 0.0023 0.0276 0.1166
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0073 0.2369 0.2369
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0073 0.2369 1
Brugia malayi follicle stimulating hormone receptor 0.0235 0.9204 0.9204
Loa Loa (eye worm) hypothetical protein 0.0073 0.2369 0.2369
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0073 0.2369 0.2369
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0546 0.0546
Mycobacterium ulcerans methyltransferase 0.0016 0 0.5
Toxoplasma gondii bicoid-interacting protein BIN3 0.0023 0.0276 0.0276
Mycobacterium tuberculosis Conserved hypothetical protein 0.0016 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.2369 1
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0023 0.0276 0.0276
Schistosoma mansoni protein arginine n-methyltransferase 0.0254 1 1
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0023 0.0276 0.1166
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0073 0.2369 1
Schistosoma mansoni hypothetical protein 0.0023 0.0276 0.0276
Mycobacterium tuberculosis Conserved protein 0.0016 0 0.5
Mycobacterium ulcerans trans-aconitate 2-methyltransferase 0.0016 0 0.5
Mycobacterium leprae PROBABLE PROTOPORHYRINOGEN OXIDASE HEMK HOMOLOG 0.0016 0 0.5
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0023 0.0276 0.1166
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0023 0.0276 0.1166
Plasmodium falciparum protein arginine N-methyltransferase 1 0.0016 0 0.5
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0023 0.0276 0.1166
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0254 1 1
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0023 0.0276 0.1166
Echinococcus multilocularis ubiquitin specific protease 41 0.0073 0.2369 0.2369
Brugia malayi Cytochrome P450 family protein 0.0029 0.0546 0.0546
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0023 0.0276 0.1166
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0073 0.2369 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0073 0.2369 0.2369
Mycobacterium tuberculosis Hypothetical protein 0.0016 0 0.5
Onchocerca volvulus 0.0231 0.9039 0.5
Mycobacterium ulcerans methyltransferase (methylase) 0.0016 0 0.5
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0254 1 1
Loa Loa (eye worm) Carm1-pending protein 0.0254 1 1
Mycobacterium tuberculosis Probable HemK protein homolog HemK 0.0016 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.7 nM Binding affinity to human CCR1 ChEMBL. 23707259
IC50 (binding) = 29 nM Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis ChEMBL. 23707259

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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