Detailed information for compound 186625

Basic information

Technical information
  • TDR Targets ID: 186625
  • Name: (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3- methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethy l]piperazin-1-yl]piperidin-1-yl]methanone
  • MW: 533.126 | Formula: C27H37ClN4O3S
  • H donors: 1 H acceptors: 3 LogP: 4.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@H]1CN(CCN1[C@H](c1ccc(cc1)S(=O)(=O)C)C)C1(C)CCN(CC1)C(=O)c1c(N)cccc1Cl
  • InChi: 1S/C27H37ClN4O3S/c1-19-18-31(16-17-32(19)20(2)21-8-10-22(11-9-21)36(4,34)35)27(3)12-14-30(15-13-27)26(33)25-23(28)6-5-7-24(25)29/h5-11,19-20H,12-18,29H2,1-4H3/t19-,20-/m0/s1
  • InChiKey: NIQFKQNWLGIKCV-PMACEKPBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-amino-6-chloro-phenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]-1-piperidyl]methanone
  • (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-piperazinyl]-1-piperidinyl]methanone
  • (2-azanyl-6-chloro-phenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone
  • (2-amino-6-chloro-phenyl)-[4-[(3S)-4-[(1S)-1-(4-mesylphenyl)ethyl]-3-methyl-piperazino]-4-methyl-piperidino]methanone
  • (2-amino-6-chloro-phenyl)-[4-[(3S)-4-[(1S)-1-(4-mesylphenyl)ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]methanone
  • (2-amino-6-chloro-phenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone
  • AIDS-106191
  • AIDS106191
  • Benzenamine, 3-chloro-2-[[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(methylsulfonyl)phenyl]ethyl]-1-piperazinyl]-1-piperidinyl]carbonyl]-

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
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1286 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2143 0.9706 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.218 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.218 1 1
Onchocerca volvulus 0.218 1 0.5
Giardia lamblia Hypothetical protein 0.1286 0.2852 0.5
Loa Loa (eye worm) hypothetical protein 0.218 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.218 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2143 0.9706 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.218 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2143 0.9706 0.9604
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.218 1 1
Schistosoma mansoni 6-phosphofructokinase 0.218 1 0.5
Mycobacterium ulcerans hypothetical protein 0.1286 0.2852 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1286 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2143 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.1286 0.2852 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2143 0.9706 0.9706

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 447 ng ml-1 hr-1 Pharmacokinetic characterization measured on oral blood levels in rat at 10 mg/kg (0-6 hr) ChEMBL. 11585438
IC50 (functional) = 0.8 nM Inhibition of the entry of HIV-1 reporter virus (ADA) into U-87 cells ChEMBL. 11585438
IC50 (functional) = 0.8 nM Inhibition of the entry of HIV-1 reporter virus (ADA) into U-87 cells ChEMBL. 11585438
Ki (binding) = 5 nM Binding affinity towards C-C chemokine receptor type 5 ChEMBL. 11585438
Ki (binding) = 5 nM Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) ChEMBL. 14521412
Ki (binding) = 5 nM Binding affinity towards C-C chemokine receptor type 5 ChEMBL. 11585438
Ki (binding) = 5 nM Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) ChEMBL. 14521412

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11585438

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

2 literature references were collected for this gene.

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