Detailed information for compound 235240

Basic information

Technical information
  • TDR Targets ID: 235240
  • Name: cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-[prop-2-en yl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl ]pyrrolidin-1-yl]methanone
  • MW: 487.679 | Formula: C30H41N5O
  • H donors: 0 H acceptors: 3 LogP: 5.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCN(c1ncccn1)C1CCN(CC1)C[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)C1CCCCC1
  • InChi: 1S/C30H41N5O/c1-2-18-35(30-31-16-9-17-32-30)27-14-19-33(20-15-27)21-26-22-34(29(36)25-12-7-4-8-13-25)23-28(26)24-10-5-3-6-11-24/h2-3,5-6,9-11,16-17,25-28H,1,4,7-8,12-15,18-23H2/t26-,28+/m0/s1
  • InChiKey: PDHAEKCRTLZPTQ-XTEPFMGCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(3S,4S)-3-[[4-[allyl(pyrimidin-2-yl)amino]-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-cyclohexyl-methanone
  • [(3S,4S)-3-[[4-[allyl(2-pyrimidinyl)amino]-1-piperidinyl]methyl]-4-phenyl-1-pyrrolidinyl]-cyclohexylmethanone
  • [(3S,4S)-3-[[4-[allyl(2-pyrimidyl)amino]piperidino]methyl]-4-phenyl-pyrrolidino]-cyclohexyl-methanone
  • cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(prop-2-enyl-pyrimidin-2-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
  • [(3S,4S)-3-[[4-(allyl-pyrimidin-2-yl-amino)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-cyclohexyl-methanone
  • [(3S,4S)-3-[[4-(allyl-(2-pyrimidinyl)amino)-1-piperidinyl]methyl]-4-phenyl-1-pyrrolidinyl]-cyclohexylmethanone
  • cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(prop-2-enyl-pyrimidin-2-yl-amino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
  • Pyrrolidine, 1-(cyclohexylcarbonyl)-3-phenyl-4-[[4-(2-propenyl-2-pyrimidinylamino)-1-piperidinyl]methyl]-, (3S,4S)-
  • AIDS-169003
  • AIDS169003

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
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0245 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.4572 0.7597
Brugia malayi Matrixin family protein 0.0067 0.1383 0.1322
Loa Loa (eye worm) matrixin family protein 0.0163 0.6018 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0082 0.2095 0.5
Echinococcus granulosus cathepsin b 0.0133 0.4572 0.4105
Mycobacterium ulcerans hydrolase 0.0082 0.2095 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0133 0.4572 1
Giardia lamblia Cathepsin B precursor 0.0044 0.0245 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0067 0.1383 0.263
Loa Loa (eye worm) hypothetical protein 0.0082 0.2095 0.3481
Loa Loa (eye worm) hypothetical protein 0.0067 0.1383 0.2297
Brugia malayi Matrixin family protein 0.0067 0.1383 0.1322
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0053 0.0676 0.0997
Brugia malayi cathepsin B-like cysteine proteinase 0.0133 0.4572 0.7293
Brugia malayi Matrixin family protein 0.0067 0.1383 0.1322
Loa Loa (eye worm) hypothetical protein 0.0053 0.0676 0.1124
Trypanosoma brucei cysteine peptidase C (CPC) 0.0044 0.0245 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0792 0.1265
Brugia malayi Hemopexin family protein 0.0096 0.2749 0.388
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.4572 1
Brugia malayi Matrixin family protein 0.0163 0.6018 1
Echinococcus granulosus cathepsin b 0.0133 0.4572 0.4105
Onchocerca volvulus Matrilysin homolog 0.0149 0.5364 1
Loa Loa (eye worm) matrixin family protein 0.0149 0.5364 0.8914
Toxoplasma gondii cathepsin B 0.0044 0.0245 0.5
Loa Loa (eye worm) cathepsin B 0.0044 0.0245 0.0406
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0082 0.2095 0.2656
Echinococcus multilocularis cathepsin b 0.0133 0.4572 0.4572
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0044 0.0245 0.5
Onchocerca volvulus 0.0096 0.2749 0.3431
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0044 0.0245 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0082 0.2095 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.4572 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0046 0.0332 0.0201
Schistosoma mansoni hypothetical protein 0.0096 0.2749 0.5787
Giardia lamblia Cathepsin B precursor 0.0044 0.0245 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.4572 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0386 0.0641
Giardia lamblia Cathepsin B precursor 0.0044 0.0245 0.5
Loa Loa (eye worm) calpain family protein 1 0.0053 0.0676 0.1124
Brugia malayi Matrixin family protein 0.0067 0.1383 0.1322
Echinococcus multilocularis calpain A 0.0055 0.0792 0.0792
Onchocerca volvulus Matrix metalloproteinase homolog 0.0149 0.5364 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0792 0.1265
Loa Loa (eye worm) hypothetical protein 0.0067 0.1383 0.2297
Echinococcus multilocularis cathepsin b 0.0133 0.4572 0.4572
Loa Loa (eye worm) hypothetical protein 0.0067 0.1383 0.2297
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0055 0.0792 0.0792
Loa Loa (eye worm) matrix metalloproteinase 0.0067 0.1383 0.2297
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0133 0.4572 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -1.079 Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells ChEMBL. 18538451
IC50 (binding) = 12 nM Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes ChEMBL. 12565944
IC50 (functional) = 12 nM Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5 ChEMBL. 12565944
IC50 (binding) = 12 nM Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes ChEMBL. 12565944
IC50 (functional) = 12 nM Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5 ChEMBL. 12565944
IC50 (binding) = 12 nM Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells ChEMBL. 18538451

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

2 literature references were collected for this gene.

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