Detailed information for compound 1759606

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.565 | Formula: C19H25N5OS2
  • H donors: 3 H acceptors: 4 LogP: 4.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](Nc1nc(SCCc2ccccc2)nc2c1sc(n2)N)CC(C)C
  • InChi: 1S/C19H25N5OS2/c1-12(2)10-14(11-25)21-16-15-17(22-18(20)27-15)24-19(23-16)26-9-8-13-6-4-3-5-7-13/h3-7,12,14,25H,8-11H2,1-2H3,(H3,20,21,22,23,24)/t14-/m1/s1
  • InChiKey: BKQNUKCQBYWSPK-CQSZACIVSA-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-X3-C motif) receptor 1 Starlite/ChEMBL References
Homo sapiens chemokine (C-X-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 leprae Polyketide synthase Pks13 0.0337 0.749 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0181 0.317 0.4188
Toxoplasma gondii type I fatty acid synthase, putative 0.0239 0.4782 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0149 0.2273 0.2981
Mycobacterium ulcerans Type I modular polyketide synthase 0.0225 0.4394 0.5834
Brugia malayi Methyltransferase-like protein 4 0.0068 0.0018 0.0018
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0225 0.4394 0.581
Mycobacterium ulcerans polyketide synthase Pks13 0.0337 0.749 1
Mycobacterium ulcerans thioesterase 0.0188 0.335 0.443
Toxoplasma gondii type I fatty acid synthase, putative 0.016 0.2589 0.3708
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0239 0.4782 0.6376
Loa Loa (eye worm) fatty acid synthase 0.0222 0.431 0.4924
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0181 0.317 0.4155
Mycobacterium ulcerans polyketide synthase Pks9 0.0149 0.2273 0.2981
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0188 0.335 0.4398
Mycobacterium ulcerans thioesterase TesA 0.0188 0.335 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0239 0.4782 0.6376
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0218 0.4202 0.5599
Onchocerca volvulus Fatty acid synthase homolog 0.0406 0.9419 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0091 0.0664 0.0864
Loa Loa (eye worm) acyl carrier protein 0.0104 0.1011 0.1066
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0184 0.3253 0.4329
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.0018 0.0049
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0146 0.2194 0.2574
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0239 0.4782 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0218 0.4202 0.5599
Mycobacterium tuberculosis Probable thioesterase TesA 0.0188 0.335 0.4459
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0337 0.749 1
Brugia malayi AMP-binding enzyme family protein 0.0069 0.0057 0.0057
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0201 0.3716 0.3716
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0239 0.4782 0.6337
Leishmania major hypothetical protein, conserved 0.0068 0.0018 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0067 0 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0225 0.4394 0.5856
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0195 0.3551 0.9555
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0097 0.0827 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0225 0.4394 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0225 0.4394 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0225 0.4394 0.5856
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0071 0.0099 0.0108
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0201 0.3716 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0211 0.3982 0.4541
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0149 0.2273 0.2941
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0089 0.0608 0.1637
Entamoeba histolytica hypothetical protein 0.016 0.2576 0.6931
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.013 0.1749 0.1749
Onchocerca volvulus 0.0392 0.903 0.9285
Loa Loa (eye worm) hypothetical protein 0.0126 0.164 0.1802
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0138 0.1967 0.5294
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0239 0.4782 0.6357
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0211 0.3982 0.5305
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.016 0.2576 0.6931
Mycobacterium ulcerans polyketide synthase 0.0225 0.4394 0.5834
Mycobacterium ulcerans polyketide synthase 0.0239 0.4782 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0128 0.1692 0.224
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0201 0.3716 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0181 0.317 0.4188
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0378 0.8634 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0225 0.4394 0.5834
Schistosoma mansoni methyltransferase-related 0.0068 0.0018 0.0021
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0138 0.1967 0.5294
Loa Loa (eye worm) hypothetical protein 0.0378 0.8651 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0337 0.749 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0071 0.0099 0.0056
Loa Loa (eye worm) hypothetical protein 0.013 0.1749 0.1929
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0201 0.3716 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0239 0.4782 0.6376
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0201 0.3716 1
Brugia malayi AMP-binding enzyme family protein 0.0211 0.3982 0.3982
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0201 0.3716 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0201 0.3716 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0225 0.4394 0.4394
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0378 0.8634 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0239 0.4782 0.6337
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0177 0.305 0.305
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0378 0.8634 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0162 0.263 0.3495
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0239 0.4782 0.6357
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0069 0.0057 0.0052
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0225 0.4394 0.5856
Mycobacterium ulcerans Type I modular polyketide synthase 0.0225 0.4394 0.5834
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0077 0.0285 0.0356
Loa Loa (eye worm) phosphatidylinositol 3 0.0337 0.7494 0.8647

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 18 nM Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis ChEMBL. 23516963
Ki (binding) = 349 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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