Detailed information for compound 1788849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 768.274 | Formula: C36H35ClFN5O7S2
  • H donors: 4 H acceptors: 7 LogP: 3.6 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCNS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O
  • InChi: 1S/C29H27ClFN5O4S.C7H8O3S/c1-41(37,38)35-12-11-32-16-23-7-10-27(40-23)20-5-8-26-24(14-20)29(34-18-33-26)36-22-6-9-28(25(30)15-22)39-17-19-3-2-4-21(31)13-19;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,13-15,18,32,35H,11-12,16-17H2,1H3,(H,33,34,36);2-5H,1H3,(H,8,9,10)
  • InChiKey: OXIOISVYYZEXKI-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 erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TK/EGFR protein kinase 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
Schistosoma japonicum Epidermal growth factor receptor precursor, putative 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 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
Schistosoma japonicum expressed 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
Schistosoma japonicum hypothetical protein 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 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
Echinococcus multilocularis 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 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 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 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
Brugia malayi Furin-like cysteine rich region family protein 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
Echinococcus granulosus 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 mansoni tyrosine kinase 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
Schistosoma mansoni tyrosine kinase 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
Brugia malayi Casein kinase II, alpha chain 0.0286 0.7017 0.6973
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0194 0.3299 0.32
Trichomonas vaginalis CMGC family protein kinase 0.0286 0.7017 0.5
Onchocerca volvulus 0.0239 0.5116 0.5
Echinococcus granulosus casein kinase ii subunit alpha 0.0286 0.7017 0.6973
Plasmodium falciparum casein kinase 2, alpha subunit 0.0286 0.7017 0.5
Schistosoma mansoni tyrosine kinase 0.0194 0.3299 0.32
Giardia lamblia Kinase, CMGC CK2 0.0286 0.7017 0.5
Trypanosoma brucei Casein kinase II 0.0286 0.7017 0.5
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0286 0.7017 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0286 0.7017 0.5
Schistosoma mansoni tyrosine kinase 0.0194 0.3299 0.32
Trichomonas vaginalis CMGC family protein kinase 0.0286 0.7017 0.5
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Echinococcus multilocularis epidermal growth factor receptor 0.036 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0286 0.7017 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0286 0.7017 0.5
Schistosoma mansoni tyrosine kinase 0.036 1 1
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0286 0.7017 0.6973
Trichomonas vaginalis CMGC family protein kinase 0.0286 0.7017 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0286 0.7017 0.5
Echinococcus multilocularis casein kinase ii subunit alpha 0.0286 0.7017 0.7017
Echinococcus granulosus epidermal growth factor receptor 0.0194 0.3299 0.32
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Entamoeba histolytica casein kinase, putative 0.0286 0.7017 0.5
Schistosoma mansoni protein kinase 0.0286 0.7017 0.6973
Trichomonas vaginalis CMGC family protein kinase 0.0286 0.7017 0.5
Toxoplasma gondii CMGC kinase, CK2 family 0.0286 0.7017 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0115 0.0145 0.0145
Echinococcus multilocularis insulin receptor 0.0115 0.0145 0.0145
Echinococcus granulosus epidermal growth factor receptor 0.036 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0194 0.3299 0.3299
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Plasmodium vivax unspecified product 0.0286 0.7017 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.036 1 1
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0239 0.5116 0.5044
Leishmania major casein kinase II, putative 0.0286 0.7017 0.5
Trypanosoma cruzi casein kinase II, putative 0.0286 0.7017 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Toxicity in BALB/c athymic mouse xenografted with human SKOV3 cells assessed as weight loss at 200 mg/kg, po qd after 4 days ChEMBL. 24121234
Activity (ADMET) Toxicity in BALB/c athymic mouse xenografted with human NCI-N87 cells assessed as weight loss at 200 mg/kg, po qd after 4 days ChEMBL. 24121234
Activity (ADMET) Toxicity in BALB/c athymic mouse xenografted with human NCI-N87 cells assessed as bloody stool at 200 mg/kg, po qd after 4 days ChEMBL. 24121234
Activity (ADMET) Toxicity in BALB/c athymic mouse xenografted with human NCI-N87 cells assessed as hematuria at 200 mg/kg, po qd after 4 days ChEMBL. 24121234
Activity (ADMET) Toxicity in BALB/c athymic mouse xenografted with human SKOV3 cells assessed as bloody stool at 200 mg/kg, po qd after 4 days ChEMBL. 24121234
Activity (ADMET) Toxicity in BALB/c athymic mouse xenografted with human SKOV3 cells assessed as hematuria at 200 mg/kg, po qd after 4 days ChEMBL. 24121234
IC50 (binding) = 15.9 nM Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry ChEMBL. 24121234
IC50 (binding) = 18.7 nM Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry ChEMBL. 24121234
IC50 (functional) = 27.4 nM Cytotoxicity against human BT474 cells after 72 hrs by SRB assay ChEMBL. 24121234
TGI (functional) = 35.8 % Antitumor activity against human SKOV3 cells xenografted in BALB/c athymic mouse assessed as tumor regression at 200 mg/kg, po qd after 28 days relative to vehicle-treated control ChEMBL. 24121234

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24121234

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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