Detailed information for compound 1838181

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.716 | Formula: C27H36N2O3S2
  • H donors: 0 H acceptors: 3 LogP: 4.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: C/C=C(/[C@@H](CN(S(=O)(=O)c1ccccc1)C)CCN1CCC2(CC1)CS(=O)c1c2cccc1)\C
  • InChi: 1S/C27H36N2O3S2/c1-4-22(2)23(20-28(3)34(31,32)24-10-6-5-7-11-24)14-17-29-18-15-27(16-19-29)21-33(30)26-13-9-8-12-25(26)27/h4-13,23H,14-21H2,1-3H3/b22-4+/t23-,33?/m1/s1
  • InChiKey: ATYCZVDOJGEBRK-UQUOKOAISA-N  

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-C motif) receptor 2 Starlite/ChEMBL No 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 Probable polyketide synthase Pks1 0.014 0.4798 0.6337
Echinococcus multilocularis lysine specific demethylase 5A 0.0047 0.0385 0.0925
Schistosoma mansoni jumonji domain containing protein 0.0101 0.2934 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.014 0.4798 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0132 0.4411 0.5856
Loa Loa (eye worm) jmjC domain-containing protein 0.008 0.195 0.2253
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0128 0.4219 0.5599
Echinococcus granulosus jumonji domain containing protein 0.0054 0.0717 0.1721
Brugia malayi Methyltransferase-like protein 4 0.004 0.0049 0.0049
Brugia malayi jmjC domain containing protein 0.0047 0.0385 0.0385
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0129 0.0438
Mycobacterium ulcerans thioesterase TesA 0.011 0.337 0.443
Giardia lamblia Fructose-bisphosphate aldolase 0.0197 0.7485 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0197 0.7485 1
Loa Loa (eye worm) RNA binding protein 0.0041 0.0129 0.0149
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0067 0.1323 0.2758
Mycobacterium ulcerans fatty acid synthase Fas 0.0041 0.0129 0.0056
Brugia malayi RNA recognition motif domain containing protein 0.0041 0.0129 0.0129
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0127 0.4167 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.014 0.4798 0.6376
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0106 0.3191 0.4188
Toxoplasma gondii type I fatty acid synthase, putative 0.0094 0.2612 0.5443
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0132 0.4411 0.5834
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.011 0.337 0.4398
Loa Loa (eye worm) hypothetical protein 0.0074 0.1666 0.1925
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.014 0.4798 0.6337
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0127 0.4167 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.014 0.4798 0.6357
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0197 0.7485 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0197 0.7498 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0095 0.2653 0.3495
Mycobacterium ulcerans polyketide synthase 0.0132 0.4411 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks12 0.014 0.4798 0.6376
Echinococcus multilocularis tar DNA binding protein 0.0041 0.0129 0.0309
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0197 0.7498 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0096 0.272 0.3515
Mycobacterium tuberculosis Probable thioesterase TesA 0.011 0.337 0.4459
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0129 0.0438
Onchocerca volvulus 0.0123 0.4001 0.4247
Brugia malayi RNA binding protein 0.0041 0.0129 0.0129
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0045 0.0314 0.0356
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0041 0.0129 0.0149
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0132 0.4411 0.5856
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0087 0.2296 0.2981
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0197 0.7485 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0075 0.1717 0.224
Brugia malayi TAR-binding protein 0.0041 0.0129 0.0129
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0096 0.272 0.3585
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0197 0.7485 1
Mycobacterium leprae Polyketide synthase Pks13 0.0197 0.7498 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0197 0.7485 1
Schistosoma mansoni methyltransferase-related 0.004 0.0049 0.0167
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0197 0.7485 0.5
Mycobacterium ulcerans polyketide synthase Pks9 0.0087 0.2296 0.2981
Echinococcus granulosus tar DNA binding protein 0.0041 0.0129 0.0309
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0106 0.3191 0.4155
Treponema pallidum fructose-bisphosphate aldolase 0.0197 0.7485 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0197 0.7485 0.5
Mycobacterium ulcerans thioesterase 0.011 0.337 0.443
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0041 0.0129 0.0108
Echinococcus granulosus lysine specific demethylase 5A 0.0047 0.0385 0.0925
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0129 0.0438
Schistosoma mansoni jumonji/arid domain-containing protein 0.0047 0.0385 0.1313
Mycobacterium ulcerans Type I modular polyketide synthase 0.0132 0.4411 0.5834
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0096 0.272 0.3552
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0128 0.4219 0.5599
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0123 0.4001 0.5305
Loa Loa (eye worm) jmjC domain-containing protein 0.0047 0.0385 0.0445
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.014 0.4798 0.6357
Mycobacterium ulcerans Type I modular polyketide synthase 0.0132 0.4411 0.5834
Brugia malayi AMP-binding enzyme family protein 0.0041 0.0088 0.0088
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.014 0.4798 0.6376
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0132 0.4411 0.581
Loa Loa (eye worm) TAR-binding protein 0.0041 0.0129 0.0149
Loa Loa (eye worm) acyl carrier protein 0.0061 0.1039 0.12
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0053 0.0693 0.0864
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0041 0.0088 0.0052
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0108 0.3273 0.4329
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0106 0.3191 0.4188
Echinococcus multilocularis jumonji domain containing protein 0.0054 0.0717 0.1721
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0132 0.4411 0.581
Brugia malayi jmjC domain containing protein 0.0127 0.4167 0.4167
Leishmania major hypothetical protein, conserved 0.004 0.0049 0.5
Onchocerca volvulus 0.023 0.9033 0.9588
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0087 0.2296 0.2941
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0129 0.0438
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0123 0.4001 0.4622
Mycobacterium ulcerans Type I modular polyketide synthase 0.0132 0.4411 0.5834
Toxoplasma gondii type I fatty acid synthase, putative 0.014 0.4798 1
Giardia lamblia Methyltransferase like 2 0.004 0.0049 0.0066
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0086 0.2218 0.4622
Mycobacterium ulcerans polyketide synthase 0.014 0.4798 0.6357
Loa Loa (eye worm) hypothetical protein 0.0222 0.8655 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0197 0.7485 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0197 0.7485 1
Onchocerca volvulus Fatty acid synthase homolog 0.0238 0.9421 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1308 0.1512
Schistosoma mansoni jumonji/arid domain-containing protein 0.0047 0.0385 0.1313
Loa Loa (eye worm) fatty acid synthase 0.013 0.4328 0.5
Brugia malayi AMP-binding enzyme family protein 0.0123 0.4001 0.4001
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0129 0.0438
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0132 0.4411 0.4411
Mycobacterium ulcerans polyketide synthase Pks13 0.0197 0.7498 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0132 0.4411 0.5856
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0197 0.7485 1

Activities

No activities found for this compound.

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

No literature references available for this target.

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