Detailed information for compound 1775991

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 755.757 | Formula: C41H37F4N5O5
  • H donors: 1 H acceptors: 3 LogP: 8.65 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(ccnc2cc1OCCCN1CCC(CC1)C)Oc1ccc(cc1F)NC(=O)c1nn(c2cccc(c2)C(F)(F)F)c2c(c1=O)cccc2
  • InChi: 1S/C41H37F4N5O5/c1-25-14-18-49(19-15-25)17-6-20-54-37-24-32-30(23-36(37)53-2)34(13-16-46-32)55-35-12-11-27(22-31(35)42)47-40(52)38-39(51)29-9-3-4-10-33(29)50(48-38)28-8-5-7-26(21-28)41(43,44)45/h3-5,7-13,16,21-25H,6,14-15,17-20H2,1-2H3,(H,47,52)
  • InChiKey: XUQSXACLGZWVAU-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 MET proto-oncogene, receptor tyrosine kinase 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor E75 0.0399 0.1446 0.4584
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0034 0.0051 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0399 0.1446 0.4584
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0846 0.3156 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0846 0.3156 1
Loa Loa (eye worm) hypothetical protein 0.0447 0.163 0.5164
Brugia malayi plexin A 0.0025 0.0015 0.0046
Schistosoma mansoni thyroid hormone receptor 0.0846 0.3156 0.3156
Schistosoma mansoni hypothetical protein 0.003 0.0035 0.0035
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Onchocerca volvulus 0.0034 0.0051 0.016
Echinococcus multilocularis plexin a4 0.0025 0.0015 0.0006
Brugia malayi tailless protein 0.0399 0.1446 0.4584
Echinococcus granulosus hypothetical protein 0.0034 0.0051 0.012
Loa Loa (eye worm) hypothetical protein 0.0846 0.3156 1
Loa Loa (eye worm) plexin A 0.0025 0.0015 0.0046
Echinococcus granulosus aldo keto reductase 0.0034 0.0051 0.012
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0051 0.012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0846 0.3156 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0399 0.1446 0.4561
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Brugia malayi hypothetical protein 0.0447 0.163 0.5164
Onchocerca volvulus 0.0034 0.0051 0.016
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0399 0.1446 0.4561
Brugia malayi ecdysteroid receptor 0.0846 0.3156 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0846 0.3156 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0051 0.012
Mycobacterium tuberculosis Probable oxidoreductase 0.0034 0.0051 0.5
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0447 0.163 0.163
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0399 0.1446 0.4584
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Brugia malayi Nuclear hormone receptor-like 1 0.0447 0.163 0.5164
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.0051 0.016
Brugia malayi nuclear receptor NHR-67 0.0399 0.1446 0.4584
Echinococcus multilocularis aldo keto reductase 0.0034 0.0051 0.012
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0051 0.012
Schistosoma mansoni RAR-like nuclear receptor 0.0846 0.3156 0.3156
Onchocerca volvulus 0.0034 0.0051 0.016
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0846 0.3156 1
Brugia malayi nuclear receptor RXR 0.0447 0.163 0.5164
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0846 0.3156 0.3156
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0846 0.3156 1
Trypanosoma brucei prostaglandin f synthase 0.0034 0.0051 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0034 0.0051 1
Loa Loa (eye worm) oxidoreductase 0.0034 0.0051 0.016
Echinococcus multilocularis FTZ F1 alpha 0.0846 0.3156 1
Echinococcus multilocularis aldo keto reductase 0.0034 0.0051 0.012
Leishmania major prostaglandin f synthase, putative 0.0034 0.0051 0.0217
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0399 0.1446 0.4584
Loa Loa (eye worm) hypothetical protein 0.0846 0.3156 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0846 0.3156 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0846 0.3156 1
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Brugia malayi nuclear receptor NHR-88 0.0399 0.1446 0.4584
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0846 0.3156 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0846 0.3156 1
Loa Loa (eye worm) hypothetical protein 0.0846 0.3156 1
Schistosoma mansoni aldo-keto reductase 0.0034 0.0051 0.0051
Onchocerca volvulus 0.0034 0.0051 0.016
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0846 0.3156 1
Entamoeba histolytica aldose reductase, putative 0.0034 0.0051 1
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0846 0.3156 0.3156
Entamoeba histolytica aldose reductase, putative 0.0034 0.0051 1
Loa Loa (eye worm) oxidoreductase 0.0034 0.0051 0.016
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0051 0.012
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Loa Loa (eye worm) oxidoreductase 0.0034 0.0051 0.016
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.003 0.0035 0.007
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0846 0.3156 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0051 0.012
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Mycobacterium ulcerans oxidoreductase 0.0034 0.0051 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0034 0.0051 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0399 0.1446 0.4561
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0846 0.3156 0.3156
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0222 0.077 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0399 0.1446 0.4584
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0034 0.0051 1
Brugia malayi Nuclear hormone receptor-like 1 0.0447 0.163 0.5164
Echinococcus multilocularis sodium channel protein 0.0222 0.077 0.2409
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0051 0.012
Schistosoma mansoni retinoic acid receptor RXR 0.0846 0.3156 0.3156
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.0051 0.016
Echinococcus multilocularis nuclear receptor nhr 48 0.0399 0.1446 0.4561
Onchocerca volvulus 0.0399 0.1446 0.4584
Schistosoma mansoni coup transcription factor 0.0846 0.3156 0.3156
Brugia malayi nuclear receptor NHR-88 0.0846 0.3156 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0846 0.3156 1
Brugia malayi nuclear hormone receptor 0.0399 0.1446 0.4584
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0846 0.3156 1
Toxoplasma gondii aldose reductase, putative 0.0034 0.0051 0.5
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Schistosoma mansoni nuclear hormone receptor 0.0399 0.1446 0.1446
Schistosoma mansoni nuclear receptor nhr-48 0.0399 0.1446 0.1446
Onchocerca volvulus 0.0846 0.3156 1
Schistosoma mansoni aldo-keto reductase 0.0034 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Echinococcus granulosus plexin a4 0.0025 0.0015 0.0006
Schistosoma mansoni zinc finger protein 0.0399 0.1446 0.1446
Brugia malayi Nuclear hormone receptor E75 0.0399 0.1446 0.4584
Schistosoma mansoni thyroid hormone receptor 0.0846 0.3156 0.3156
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0399 0.1446 0.4561
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.0051 0.016
Echinococcus granulosus sodium channel protein 0.0222 0.077 0.2409
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0846 0.3156 1
Entamoeba histolytica aldose reductase, putative 0.0034 0.0051 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0034 0.0051 1
Brugia malayi hypothetical protein 0.0399 0.1446 0.4584
Loa Loa (eye worm) hypothetical protein 0.0447 0.163 0.5164
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Schistosoma mansoni nuclear hormone receptor 0.0846 0.3156 0.3156
Brugia malayi nuclear hormone receptor family member odr-7 0.0399 0.1446 0.4584
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0846 0.3156 1
Echinococcus granulosus FTZ F1 alpha 0.0846 0.3156 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0846 0.3156 0.3156
Brugia malayi nuclear hormone receptor 0.0846 0.3156 1
Onchocerca volvulus 0.0399 0.1446 0.4584
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0846 0.3156 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0051 0.012
Echinococcus granulosus aldo keto reductase 0.0034 0.0051 0.012
Echinococcus granulosus ecdysone induced protein 78C 0.0846 0.3156 1
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0447 0.163 0.5164
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0846 0.3156 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Schistosoma mansoni nuclear receptor 0.0399 0.1446 0.1446
Loa Loa (eye worm) hypothetical protein 0.0846 0.3156 1
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0399 0.1446 0.4561
Brugia malayi ecdysone receptor 0.0399 0.1446 0.4584
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0846 0.3156 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0034 0.0051 1
Loa Loa (eye worm) hypothetical protein 0.0447 0.163 0.5164
Schistosoma mansoni nuclear hormone receptor 0.0399 0.1446 0.1446
Loa Loa (eye worm) hypothetical protein 0.0846 0.3156 1
Brugia malayi Steroid receptor seven-up type 2 0.0846 0.3156 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Echinococcus granulosus nuclear receptor nhr 48 0.0399 0.1446 0.4561
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0034 0.0051 0.016
Echinococcus multilocularis aldo keto reductase 0.0034 0.0051 0.012
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0846 0.3156 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0399 0.1446 0.4561
Brugia malayi hypothetical protein 0.0399 0.1446 0.4584
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0846 0.3156 0.3156
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0034 0.0051 0.0217
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0846 0.3156 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0447 0.163 0.5144
Schistosoma mansoni pol-related 0.0034 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.0447 0.163 0.5164
Loa Loa (eye worm) hypothetical protein 0.0846 0.3156 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0034 0.0051 0.0217
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.003 0.0035 0.007
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Onchocerca volvulus 0.0034 0.0051 0.016
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0051 0.012
Loa Loa (eye worm) hypothetical protein 0.0846 0.3156 1
Leishmania major aldo-keto reductase-like protein 0.0034 0.0051 0.0217
Echinococcus multilocularis aldo keto reductase 0.0034 0.0051 0.012
Brugia malayi hypothetical protein 0.0447 0.163 0.5164
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0447 0.163 0.5144
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0846 0.3156 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0846 0.3156 1
Loa Loa (eye worm) oxidoreductase 0.0034 0.0051 0.016
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0846 0.3156 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0034 0.0051 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0846 0.3156 1
Giardia lamblia Aldose reductase 0.0034 0.0051 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0846 0.3156 1
Onchocerca volvulus Bile acid receptor homolog 0.0846 0.3156 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Trypanosoma brucei aldo-keto reductase, putative 0.0034 0.0051 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0846 0.3156 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0846 0.3156 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Schistosoma mansoni nuclear receptor 0.0399 0.1446 0.1446
Loa Loa (eye worm) nuclear receptor NHR-67 0.0399 0.1446 0.4584
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0222 0.077 0.2409
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0846 0.3156 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0399 0.1446 0.1446
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0846 0.3156 0.3156
Trypanosoma cruzi aldo-keto reductase 0.0034 0.0051 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0447 0.163 0.163
Brugia malayi steroid hormone receptor 0.0846 0.3156 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0034 0.0051 0.012
Loa Loa (eye worm) hypothetical protein 0.0034 0.0051 0.016
Loa Loa (eye worm) hypothetical protein 0.0447 0.163 0.5164
Echinococcus granulosus thyroid hormone receptor alpha 0.0399 0.1446 0.4561
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0846 0.3156 0.3156
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0846 0.3156 1
Loa Loa (eye worm) hypothetical protein 0.0846 0.3156 1
Brugia malayi orphan nuclear receptor NR2E1 0.0399 0.1446 0.4584
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0846 0.3156 1
Loa Loa (eye worm) DR-78 0.0399 0.1446 0.4584
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0846 0.3156 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0846 0.3156 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0846 0.3156 1
Brugia malayi conserved hypotetical protein 0.0399 0.1446 0.4584
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Brugia malayi Nuclear hormone receptor-like 1 0.0846 0.3156 1
Loa Loa (eye worm) steroid hormone receptor 0.0846 0.3156 1
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Onchocerca volvulus 0.0034 0.0051 0.016
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0399 0.1446 0.4561
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0846 0.3156 1
Giardia lamblia Aldose reductase 0.0034 0.0051 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0034 0.0051 1
Loa Loa (eye worm) oxidoreductase 0.0034 0.0051 0.016
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0399 0.1446 0.4561
Trichomonas vaginalis aldo/keto reductase, putative 0.0034 0.0051 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0846 0.3156 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0846 0.3156 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0034 0.0051 0.012
Brugia malayi nuclear receptor RXR 0.0399 0.1446 0.4584
Echinococcus granulosus aldo keto reductase 0.0034 0.0051 0.012
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0399 0.1446 0.4584
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0846 0.3156 1
Loa Loa (eye worm) nuclear hormone receptor 0.0399 0.1446 0.4584
Loa Loa (eye worm) hypothetical protein 0.0399 0.1446 0.4584
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0399 0.1446 0.4561

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.05 nM Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay ChEMBL. 23628470
IC50 (functional) = 1.02 uM Cytotoxicity against c-Met-dependent human HT-29 cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 23628470

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23628470

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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