Detailed information for compound 1759672

Basic information

Technical information
  • TDR Targets ID: 1759672
  • Name: (2R)-2-[[2-amino-5-[(1S)-1-(3-methylsulfonylp henyl)ethyl]sulfanyl-[1,3]thiazolo[5,4-e]pyri midin-7-yl]amino]-4-methylpentan-1-ol
  • MW: 481.655 | Formula: C20H27N5O3S3
  • H donors: 3 H acceptors: 6 LogP: 4.01 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](Nc1nc(S[C@H](c2cccc(c2)S(=O)(=O)C)C)nc2c1sc(n2)N)CC(C)C
  • InChi: 1S/C20H27N5O3S3/c1-11(2)8-14(10-26)22-17-16-18(23-19(21)30-16)25-20(24-17)29-12(3)13-6-5-7-15(9-13)31(4,27)28/h5-7,9,11-12,14,26H,8,10H2,1-4H3,(H3,21,22,23,24,25)/t12-,14+/m0/s1
  • InChiKey: ZJTOCCMPRIUOGK-GXTWGEPZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-[[2-amino-5-[(1S)-1-(3-methylsulfonylphenyl)ethyl]sulfanyl-thiazolo[5,4-e]pyrimidin-7-yl]amino]-4-methyl-pentan-1-ol
  • (2R)-2-[[2-amino-5-[[(1S)-1-(3-methylsulfonylphenyl)ethyl]thio]-7-thiazolo[5,4-e]pyrimidinyl]amino]-4-methylpentan-1-ol
  • (2R)-2-[[2-amino-5-[[(1S)-1-(3-mesylphenyl)ethyl]thio]thiazolo[5,4-e]pyrimidin-7-yl]amino]-4-methyl-pentan-1-ol
  • (2R)-2-[[2-amino-5-[(1S)-1-(3-methylsulfonylphenyl)ethyl]sulfanyl-[1,3]thiazolo[5,4-e]pyrimidin-7-yl]amino]-4-methyl-pentan-1-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-X3-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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Fatty acid synthase homolog 0.0529 0.9413 1
Schistosoma mansoni histamine h1 receptor 0.0104 0.0248 0.5
Schistosoma mansoni biogenic amine receptor 0.0104 0.0248 0.5
Echinococcus granulosus g-protein coupled receptor 0.0104 0.0248 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.0248 0.5
Echinococcus multilocularis neuropeptide receptor 0.0104 0.0248 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.0438 0.7465 1
Echinococcus granulosus hypothetical protein 0.0104 0.0248 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0244 0.3283 0.4398
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0104 0.0248 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0104 0.0248 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0293 0.4337 0.581
Schistosoma mansoni amine GPCR 0.0104 0.0248 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0104 0.0248 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.1557 0.156
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0104 0.0248 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0104 0.0248 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0104 0.0248 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0312 0.473 0.6337
Echinococcus granulosus 7tm_1 domain containing protein 0.0104 0.0248 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0104 0.0248 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0101 0.0188 0.0251
Echinococcus multilocularis rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0104 0.0248 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0104 0.0248 0.5
Loa Loa (eye worm) acyl carrier protein 0.0135 0.0922 0.0803
Brugia malayi AMP-binding enzyme family protein 0.0274 0.3922 0.3768
Echinococcus granulosus neuropeptide receptor 0.0104 0.0248 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0293 0.4337 0.581
Echinococcus granulosus orexin receptor type 2 0.0104 0.0248 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0293 0.4337 0.581
Loa Loa (eye worm) hypothetical protein 0.0493 0.8637 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0104 0.0248 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0293 0.4337 0.581
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0312 0.473 0.6337
Echinococcus granulosus neuropeptide receptor A26 0.0104 0.0248 0.5
Schistosoma mansoni neuropeptide receptor 0.0104 0.0248 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.019 0.2116 0.2574
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0104 0.0248 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0312 0.473 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0194 0.2195 0.2941
Echinococcus multilocularis neuropeptide receptor A26 0.0104 0.0248 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0236 0.3102 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0167 0.1609 0.2155
Echinococcus multilocularis neuropeptides capa receptor 0.0104 0.0248 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0104 0.0248 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0104 0.0248 0.5
Schistosoma mansoni neuropeptide receptor 0.0104 0.0248 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0104 0.0248 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0293 0.4337 0.581
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0104 0.0248 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0293 0.4337 0.581
Schistosoma mansoni neuropeptide receptor 0.0104 0.0248 0.5
Echinococcus multilocularis g protein coupled receptor 0.0104 0.0248 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0104 0.0248 0.5
Echinococcus granulosus g protein coupled receptor 0.0104 0.0248 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0104 0.0248 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0104 0.0248 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0104 0.0248 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0312 0.473 0.6337
Echinococcus granulosus G protein coupled receptor 139 0.0104 0.0248 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0312 0.473 0.6337
Echinococcus granulosus tachykinin peptides receptor 99D 0.0104 0.0248 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0104 0.0248 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis g protein coupled receptor 0.0104 0.0248 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0104 0.0248 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0284 0.4144 0.5551
Echinococcus granulosus fmrfamide receptor 0.0104 0.0248 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0104 0.0248 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0104 0.0248 0.5
Schistosoma mansoni opsin-like receptor 0.0104 0.0248 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0104 0.0248 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0293 0.4337 0.581
Echinococcus granulosus rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0104 0.0248 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0312 0.473 1
Echinococcus granulosus dro:myosuppressin receptor 0.0104 0.0248 0.5
Echinococcus multilocularis serotonin receptor 0.0104 0.0248 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0236 0.3102 0.4155
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0104 0.0248 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0104 0.0248 0.5
Echinococcus granulosus serotonin receptor 0.0104 0.0248 0.5
Echinococcus multilocularis somatostatin receptor 0.0104 0.0248 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0104 0.0248 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.0248 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0104 0.0248 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.0248 0.5
Echinococcus granulosus g protein coupled receptor 0.0104 0.0248 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0438 0.7465 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0274 0.3922 0.438
Echinococcus multilocularis neuropeptide FF receptor 2 0.0104 0.0248 0.5
Schistosoma mansoni neuropeptide receptor 0.0104 0.0248 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0104 0.0248 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0194 0.2195 0.2941
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0104 0.0248 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0211 0.2556 0.3424
Mycobacterium ulcerans polyketide synthase 0.0312 0.473 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0119 0.0571 0.0765
Echinococcus granulosus somatostatin receptor 0.0104 0.0248 0.5
Echinococcus multilocularis g protein coupled receptor 0.0104 0.0248 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0104 0.0248 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0293 0.4337 0.581
Echinococcus granulosus alpha 1A adrenergic receptor 0.0104 0.0248 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0104 0.0248 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0244 0.3283 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0438 0.7465 1
Schistosoma mansoni amine GPCR 0.0104 0.0248 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0104 0.0248 0.5
Schistosoma mansoni biogenic amine receptor 0.0104 0.0248 0.5
Echinococcus multilocularis sex peptide receptor 0.0104 0.0248 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0104 0.0248 0.5
Echinococcus multilocularis serotonin receptor 0.0104 0.0248 0.5
Echinococcus multilocularis fmrfamide receptor 0.0104 0.0248 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0104 0.0248 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0312 0.473 0.6337
Echinococcus granulosus rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0104 0.0248 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0104 0.0248 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0104 0.0248 0.5
Echinococcus granulosus allatostatin A receptor 0.0104 0.0248 0.5
Loa Loa (eye worm) fatty acid synthase 0.0289 0.4253 0.4774
Echinococcus granulosus neuropeptide Y receptor 0.0104 0.0248 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0236 0.3102 0.4155
Schistosoma mansoni neuropeptide F-like receptor 0.0104 0.0248 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0104 0.0248 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0104 0.0248 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0104 0.0248 0.5
Echinococcus granulosus sex peptide receptor 0.0104 0.0248 0.5
Mycobacterium ulcerans thioesterase TesA 0.0244 0.3283 0.4398
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0104 0.0248 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0312 0.473 0.6337
Echinococcus granulosus tm gpcr rhodopsin 0.0104 0.0248 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0104 0.0248 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0104 0.0248 0.5
Echinococcus multilocularis fmrfamide receptor 0.0104 0.0248 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0209 0.2515 0.3708
Echinococcus granulosus neuropeptide receptor 0.0104 0.0248 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.0248 0.5
Schistosoma mansoni myosin xvIII 0.0104 0.0248 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0104 0.0248 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0104 0.0248 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0104 0.0248 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0293 0.4337 0.581
Schistosoma mansoni neuropeptide F-like receptor 0.0104 0.0248 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0104 0.0248 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0104 0.0248 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0104 0.0248 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0274 0.3922 0.5254
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.024 0.3185 0.4267
Echinococcus multilocularis G-protein coupled receptor, putative 0.0104 0.0248 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0104 0.0248 0.5
Echinococcus multilocularis allatostatin A receptor 0.0104 0.0248 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0104 0.0248 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0104 0.0248 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0104 0.0248 0.5
Echinococcus granulosus g protein coupled receptor 0.0104 0.0248 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0104 0.0248 0.5
Schistosoma mansoni amine GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0104 0.0248 0.5
Schistosoma mansoni opsin-like receptor 0.0104 0.0248 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0284 0.4144 0.5551
Echinococcus multilocularis orexin receptor type 2 0.0104 0.0248 0.5
Schistosoma mansoni amine GPCR 0.0104 0.0248 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0104 0.0248 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus granulosus neuropeptide s receptor 0.0104 0.0248 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0104 0.0248 0.5
Mycobacterium ulcerans polyketide synthase 0.0293 0.4337 0.581
Mycobacterium ulcerans polyketide synthase Pks13 0.0438 0.7465 1
Schistosoma mansoni adenoreceptor 0.0104 0.0248 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0293 0.4337 0.4194
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0104 0.0248 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0312 0.473 0.6337
Onchocerca volvulus 0.0511 0.9021 0.9571
Mycobacterium ulcerans thioesterase 0.0244 0.3283 0.4398
Echinococcus multilocularis neuropeptide Y receptor 0.0104 0.0248 0.5
Schistosoma mansoni amine GPCR 0.0104 0.0248 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0104 0.0248 0.5
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0104 0.0248 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0104 0.0248 0.5
Echinococcus multilocularis neuropeptide receptor 0.0104 0.0248 0.5
Onchocerca volvulus 0.0274 0.3922 0.4009
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0104 0.0248 0.5
Schistosoma mansoni opsin-like receptor 0.0104 0.0248 0.5
Mycobacterium ulcerans polyketide synthase Pks9 0.0194 0.2195 0.2941
Echinococcus granulosus rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0104 0.0248 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0104 0.0248 0.5
Schistosoma mansoni biogenic amine receptor 0.0104 0.0248 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0104 0.0248 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 28 nM Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis ChEMBL. 23516963
Ki (binding) > 100000 nM Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis ChEMBL. 23516963

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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