Detailed information for compound 1627818

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 656.662 | Formula: C34H39Cl2N3O4S
  • H donors: 1 H acceptors: 3 LogP: 6.74 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc2c1c1ccccc1N(C2CC(=O)N[C@@H]1CC[C@H](CC1)CCN1CCCC1)S(=O)(=O)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C34H39Cl2N3O4S/c1-43-32-10-6-8-27-31(22-33(40)37-24-13-11-23(12-14-24)17-20-38-18-4-5-19-38)39(30-9-3-2-7-26(30)34(27)32)44(41,42)25-15-16-28(35)29(36)21-25/h2-3,6-10,15-16,21,23-24,31H,4-5,11-14,17-20,22H2,1H3,(H,37,40)/t23-,24-,31?
  • InChiKey: HPUKFHWFJDSVSH-SWZCCTPQSA-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 bradykinin receptor B1 Starlite/ChEMBL References
Rattus norvegicus Bradykinin B1 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni peptide (allatostatin)-like receptor Bradykinin B1 receptor   337 aa 351 aa 23.4 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 276 aa 21.7 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 318 aa 25.5 %
Loa Loa (eye worm) hypothetical protein Bradykinin B1 receptor   337 aa 290 aa 23.1 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Bradykinin B1 receptor   337 aa 382 aa 21.5 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Bradykinin B1 receptor   337 aa 333 aa 21.9 %
Schistosoma mansoni opsin-like receptor Bradykinin B1 receptor   337 aa 322 aa 24.8 %
Schistosoma japonicum Rhodopsin, putative Bradykinin B1 receptor   337 aa 275 aa 22.9 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 341 aa 21.1 %
Brugia malayi putative neuropeptide receptor NPR1 Bradykinin B1 receptor   337 aa 290 aa 23.4 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 308 aa 22.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Bradykinin B1 receptor   337 aa 339 aa 20.4 %
Schistosoma mansoni adenoreceptor Bradykinin B1 receptor   337 aa 285 aa 23.5 %
Echinococcus granulosus tachykinin peptides receptor 99D Bradykinin B1 receptor   337 aa 291 aa 24.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Bradykinin B1 receptor   337 aa 323 aa 21.4 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 306 aa 19.6 %
Loa Loa (eye worm) neuropeptide F receptor Bradykinin B1 receptor   337 aa 304 aa 27.0 %
Schistosoma mansoni neuropeptide receptor Bradykinin B1 receptor   337 aa 310 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans Type I modular polyketide synthase 0.0357 0.4361 0.5834
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0297 0.3311 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0357 0.4361 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0357 0.4361 0.5834
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0379 0.4752 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0256 0.2588 0.3461
Mycobacterium tuberculosis Probable thioesterase TesA 0.0297 0.3311 0.443
Onchocerca volvulus 0.0621 0.9025 0.9285
Mycobacterium ulcerans polyketide synthase 0.0379 0.4752 0.6357
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0123 0.0229 0.0306
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0357 0.4361 0.5834
Loa Loa (eye worm) hypothetical protein 0.0599 0.8643 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0112 0.0042 0.0056
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0379 0.4752 0.6337
Brugia malayi AMP-binding enzyme family protein 0.0333 0.3948 0.3948
Mycobacterium ulcerans Type I modular polyketide synthase 0.0357 0.4361 0.5834
Mycobacterium ulcerans polyketide synthase Pks13 0.0533 0.7476 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0236 0.2228 0.2941
Loa Loa (eye worm) hypothetical protein 0.02 0.1592 0.0823
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0379 0.4752 0.6357
Mycobacterium leprae Probable polyketide synthase Pks1 0.0379 0.4752 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0357 0.4361 0.5834
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0333 0.3948 0.528
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0379 0.4752 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0292 0.3214 0.4299
Mycobacterium ulcerans thioesterase TesA 0.0297 0.3311 0.443
Toxoplasma gondii type I fatty acid synthase, putative 0.0254 0.2547 0.3708
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0287 0.3131 0.4188
Mycobacterium leprae Polyketide synthase Pks13 0.0533 0.7476 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0231 0.2149 0.2574
Mycobacterium ulcerans thioesterase 0.0297 0.3311 0.443
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0287 0.3131 0.4188
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0357 0.4361 0.4361
Mycobacterium ulcerans polyketide synthase Pks9 0.0236 0.2228 0.2981
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0203 0.1644 0.2199
Mycobacterium ulcerans fatty acid synthase Fas 0.0112 0.0042 0.0056
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0287 0.3131 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0144 0.061 0.0817
Mycobacterium ulcerans Type I modular polyketide synthase 0.0357 0.4361 0.5834
Onchocerca volvulus Fatty acid synthase homolog 0.0643 0.9416 1
Mycobacterium ulcerans polyketide synthase 0.0357 0.4361 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0346 0.4168 0.5576
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0357 0.4361 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0379 0.4752 0.6337
Loa Loa (eye worm) fatty acid synthase 0.0352 0.4277 0.4318
Toxoplasma gondii type I fatty acid synthase, putative 0.0379 0.4752 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0357 0.4361 0.581
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0533 0.7476 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0379 0.4752 0.6357
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0333 0.3948 0.3889
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0379 0.4752 0.6357
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0533 0.7476 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0236 0.2228 0.2981
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0346 0.4168 0.5576

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5.8 % Antagonist activity at human bradykinin B2 receptor at 1 uM ChEMBL. 22483585
IC50 (functional) = 43 nM Antagonist activity at rat bradykinin B1 receptor ChEMBL. 22483585
Ki (binding) = 8.9 nM Binding affinity to human bradykinin B1 receptor ChEMBL. 22483585

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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