Detailed information for compound 1753977

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.461 | Formula: C19H24BrN5OS2
  • H donors: 3 H acceptors: 4 LogP: 5.46 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](Nc1nc(S[C@@H](c2ccccc2Br)C)nc2c1sc(n2)N)CC(C)C
  • InChi: 1S/C19H24BrN5OS2/c1-10(2)8-12(9-26)22-16-15-17(23-18(21)28-15)25-19(24-16)27-11(3)13-6-4-5-7-14(13)20/h4-7,10-12,26H,8-9H2,1-3H3,(H3,21,22,23,24,25)/t11-,12-/m1/s1
  • InChiKey: DJEQQCDYNSCFMU-VXGBXAGGSA-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-X-C motif) receptor 2 Starlite/ChEMBL References
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
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0068 0.1427 0.4155
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0056 0.1021 0.1005
Trichomonas vaginalis conserved hypothetical protein 0.0025 0 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0056 0.1021 0.2941
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0126 0.3383 0.3383
Mycobacterium ulcerans Type I modular polyketide synthase 0.0084 0.1981 0.1967
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0084 0.1981 0.1967
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0068 0.1427 0.1412
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.007 0.1508 0.4398
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0164 0.4677 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0089 0.2157 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0084 0.1981 0.1981
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0026 0.0036 0.0036
Loa Loa (eye worm) fatty acid synthase 0.0083 0.1943 0.4318
Toxoplasma gondii type I fatty acid synthase, putative 0.006 0.1164 0.3708
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0084 0.1981 0.581
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0089 0.2157 0.2157
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0081 0.1894 0.1894
Onchocerca volvulus 0.0146 0.408 0.9285
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0164 0.4677 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0089 0.2157 0.6337
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0026 0.0018 0.0018
Toxoplasma gondii type I fatty acid synthase, putative 0.0089 0.2157 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0069 0.1464 0.1464
Mycobacterium ulcerans polyketide synthase Pks13 0.0126 0.3383 0.3372
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.006 0.1183 0.1183
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0068 0.1427 0.1412
Schistosoma mansoni methyltransferase-related 0.0025 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0034 0.0292 0.0292
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0084 0.1981 0.4383
Mycobacterium leprae Polyketide synthase Pks13 0.0126 0.3383 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0081 0.1894 0.1894
Mycobacterium ulcerans polyketide synthase 0.0089 0.2157 0.2143
Mycobacterium ulcerans Type I modular polyketide synthase 0.0084 0.1981 0.1967
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0084 0.1981 0.1981
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0084 0.1981 0.581
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0126 0.3383 0.3383
Mycobacterium ulcerans thioesterase 0.007 0.1508 0.1493
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0054 0.0985 0.2574
Loa Loa (eye worm) hypothetical protein 0.0047 0.0734 0.0823
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0089 0.2157 0.6337
Giardia lamblia Methyltransferase like 2 0.0025 0 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0084 0.1981 0.1967
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0089 0.2157 0.2157
Onchocerca volvulus Fatty acid synthase homolog 0.0151 0.4257 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0078 0.1795 0.3889
Mycobacterium ulcerans polyketide synthase Pks9 0.0056 0.1021 0.1005
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0089 0.2157 0.2143
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0084 0.1981 0.1981
Mycobacterium ulcerans polyketide synthase 0.0084 0.1981 0.1967
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0018 0.0039
Echinococcus granulosus sodium channel protein 0.0164 0.4677 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0048 0.0758 0.0758
Echinococcus multilocularis sodium channel protein 0.0164 0.4677 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0322 1 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0159 0.452 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0089 0.2157 0.2157
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0029 0.0121 0.0121
Mycobacterium ulcerans thioesterase TesA 0.007 0.1508 0.1493
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0078 0.1795 0.1795
Mycobacterium ulcerans fatty acid synthase Fas 0.0026 0.0036 0.0019
Loa Loa (eye worm) hypothetical protein 0.0141 0.3909 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0089 0.2157 0.2143
Mycobacterium tuberculosis Probable thioesterase TesA 0.007 0.1508 0.1508
Brugia malayi AMP-binding enzyme family protein 0.0078 0.1795 0.3971

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 102 nM Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis ChEMBL. 23516963
Ki (binding) = 6000 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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