Detailed information for compound 1603870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.737 | Formula: C18H13BrClN3OS
  • H donors: 0 H acceptors: 1 LogP: 4.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CSC(=N1)N1N=C(CC1c1ccc(cc1)Cl)c1ccc(cc1)Br
  • InChi: 1S/C18H13BrClN3OS/c19-13-5-1-11(2-6-13)15-9-16(12-3-7-14(20)8-4-12)23(22-15)18-21-17(24)10-25-18/h1-8,16H,9-10H2
  • InChiKey: UJDNKFDRJWNSEG-UHFFFAOYSA-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 epidermal growth factor receptor Starlite/ChEMBL References
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597

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 PPSC 0.1476 0.5255 0.6776
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0349 0.0636 1
Loa Loa (eye worm) fatty acid synthase 0.1371 0.4826 0.5459
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1347 0.4727 0.6084
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1476 0.5255 0.6776
Giardia lamblia Methyltransferase like 2 0.0419 0.0923 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.2077 0.7718 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0478 0.1165 0.1419
Mycobacterium ulcerans polyketide synthase 0.139 0.4901 0.6023
Loa Loa (eye worm) hypothetical protein 0.0779 0.2397 0.2665
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0702 0.2085 0.3874
Loa Loa (eye worm) acyl carrier protein 0.0639 0.1826 0.2007
Mycobacterium ulcerans thioesterase TesA 0.1158 0.3952 0.4682
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0349 0.0636 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0562 0.151 0.1871
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0349 0.0636 0.9321
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0349 0.0636 0.5
Mycobacterium ulcerans polyketide synthase 0.1476 0.5255 0.6522
Mycobacterium ulcerans fatty acid synthase Fas 0.0437 0.0996 0.0508
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.034 0.0598 0.0678
Mycobacterium ulcerans thioesterase 0.1158 0.3952 0.4682
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0437 0.0996 0.1198
Echinococcus granulosus epidermal growth factor receptor 0.036 0.0683 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0427 0.0958 0.1149
Mycobacterium ulcerans polyketide synthase Pks9 0.0919 0.2973 0.3299
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.139 0.4901 0.6312
Mycobacterium tuberculosis Probable thioesterase TesA 0.1158 0.3952 0.5069
Echinococcus multilocularis epidermal growth factor receptor 0.036 0.0683 1
Brugia malayi AMP-binding enzyme family protein 0.0427 0.0958 0.0343
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1118 0.3789 0.4452
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.139 0.4901 0.6312
Schistosoma mansoni tyrosine kinase 0.036 0.0683 0.7401
Toxoplasma gondii type I fatty acid synthase, putative 0.0989 0.326 0.6145
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.1118 0.3789 0.4856
Mycobacterium leprae Polyketide synthase Pks13 0.2077 0.7718 1
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0349 0.0636 0.1074
Schistosoma mansoni methyltransferase-related 0.0419 0.0923 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.139 0.4901 0.6312
Mycobacterium ulcerans Type I modular polyketide synthase 0.139 0.4901 0.6023
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1476 0.5255 0.6776
Brugia malayi Methyltransferase-like protein 4 0.0419 0.0923 0.0306
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.139 0.4901 0.4555
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.079 0.2444 0.3095
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0349 0.0636 0.0639
Brugia malayi AMP-binding enzyme family protein 0.1299 0.4527 0.4155
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1476 0.5255 0.6776
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0999 0.3298 0.4212
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0919 0.2973 0.3787
Toxoplasma gondii type I fatty acid synthase, putative 0.1476 0.5255 1
Loa Loa (eye worm) hypothetical protein 0.2335 0.8773 1
Onchocerca volvulus 0.2419 0.9118 0.9285
Mycobacterium tuberculosis Conserved protein 0.0419 0.0923 0.1102
Mycobacterium ulcerans Type I modular polyketide synthase 0.139 0.4901 0.6023
Mycobacterium ulcerans polyketide synthase MbtD 0.0427 0.0958 0.0454
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0349 0.0636 0.6898
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0349 0.0636 0.5
Leishmania major hypothetical protein, conserved 0.0419 0.0923 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.139 0.4901 0.6023
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1299 0.4527 0.5823
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.1118 0.3789 0.4452
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0437 0.0996 0.1198
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.139 0.4901 0.6312
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1476 0.5255 0.6776
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.1137 0.3864 0.4954
Mycobacterium leprae Probable polyketide synthase Pks1 0.1476 0.5255 0.6776
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0919 0.2973 0.3299
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.139 0.4901 0.6023
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0349 0.0636 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.2077 0.7718 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.139 0.4901 0.6312
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0349 0.0636 0.5
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0349 0.0636 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.2506 0.9472 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1299 0.4527 0.5116
Brugia malayi Furin-like cysteine rich region family protein 0.036 0.0683 0.005
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0902 0.2901 0.5451
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1476 0.5255 0.6522
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0349 0.0636 0.9321
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1476 0.5255 0.6522
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1347 0.4727 0.6084
Trichomonas vaginalis conserved hypothetical protein 0.0419 0.0923 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.1158 0.3952 0.5069
Loa Loa (eye worm) TK/EGFR protein kinase 0.036 0.0683 0.0693
Mycobacterium tuberculosis Hypothetical protein 0.0419 0.0923 0.1102
Mycobacterium ulcerans polyketide synthase Pks13 0.2077 0.7718 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.12 uM Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis ChEMBL. 22361272
IC50 (binding) = 5.87 uM Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis ChEMBL. 22361272

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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