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

Hover on a compound node to display the structore

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

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