Detailed information for compound 171659

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.491 | Formula: C30H30Cl2N4O2
  • H donors: 1 H acceptors: 2 LogP: 5.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1)CN1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C
  • InChi: 1S/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)
  • InChiKey: RVQWQAUTXDWGGP-UHFFFAOYSA-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 tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
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 eukaryotic initiation factor 4A III 0.0144 0.2456 0.5
Mycobacterium ulcerans polyketide synthase 0.0199 0.4411 0.481
Loa Loa (eye worm) hypothetical protein 0.0105 0.1046 0.0823
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0121 0.1639 0.2574
Plasmodium vivax RNA helicase-1, putative 0.0144 0.2456 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0199 0.4411 0.481
Echinococcus granulosus eukaryotic initiation factor 4A 0.0144 0.2456 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0144 0.2456 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0133 0.2062 0.3708
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0144 0.2456 0.3359
Mycobacterium ulcerans thioesterase TesA 0.0156 0.2877 0.2064
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0106 0.1101 0.1505
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0199 0.4411 0.481
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0175 0.3554 0.3889
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0187 0.3995 0.5463
Onchocerca volvulus 0.0175 0.3554 0.1587
Mycobacterium tuberculosis Probable thioesterase TesA 0.0156 0.2877 0.3934
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0199 0.4411 0.6033
Treponema pallidum ATP-dependent RNA helicase 0.0144 0.2456 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0187 0.3995 0.4065
Mycobacterium leprae Polyketide synthase Pks13 0.028 0.7312 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0181 0.3789 0.5182
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0199 0.4411 0.481
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0175 0.3554 0.4861
Loa Loa (eye worm) hypothetical protein 0.0144 0.2456 0.2547
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0144 0.2456 0.4763
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0144 0.2456 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0144 0.2456 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0144 0.2456 0.5
Mycobacterium ulcerans polyketide synthase 0.0187 0.3995 0.4065
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0199 0.4411 0.481
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0144 0.2456 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0187 0.3995 0.204
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0134 0.2106 0.288
Mycobacterium ulcerans polyketide synthase Pks13 0.028 0.7312 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0151 0.2684 0.172
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0144 0.2456 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0187 0.3995 0.4065
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0156 0.2877 0.2064
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0144 0.2456 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0144 0.2456 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0144 0.2456 0.5
Mycobacterium ulcerans thioesterase 0.0156 0.2877 0.2064
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0151 0.2684 0.172
Toxoplasma gondii type I fatty acid synthase, putative 0.0199 0.4411 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0199 0.4411 0.481
Loa Loa (eye worm) hypothetical protein 0.0314 0.8555 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0144 0.2456 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0337 0.9378 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.028 0.7312 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0144 0.2456 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0187 0.3995 0.5463
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0187 0.3995 0.4065
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0187 0.3995 0.4065
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0144 0.2456 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0153 0.2773 0.3792
Mycobacterium tuberculosis Polyketide synthase Pks13 0.028 0.7312 1
Onchocerca volvulus 0.0326 0.8961 0.9398
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0144 0.2456 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0187 0.3995 0.4065
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0181 0.3789 0.5182
Brugia malayi AMP-binding enzyme family protein 0.0175 0.3554 0.1456
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0187 0.3995 0.4065
Loa Loa (eye worm) fatty acid synthase 0.0185 0.3905 0.4318
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0199 0.4411 0.6033
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0151 0.2684 0.172
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0199 0.4411 0.6033
Leishmania major eukaryotic initiation factor 4a, putative 0.0144 0.2456 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0144 0.2456 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0187 0.3995 0.5463

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells. ChEMBL. 11714604
IC50 (binding) = 30 nM Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells. ChEMBL. 11714604

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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