Detailed information for compound 1832749

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 707.123 | Formula: C35H33ClF2N6O6
  • H donors: 2 H acceptors: 4 LogP: 5.17 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(ccnc2cc1OCCCN1CCN(CC1)C)Oc1ccc(cc1F)N/C=C/1\C(=O)NC(=O)N(C1=O)c1ccc(c(c1)Cl)F
  • InChi: 1S/C35H33ClF2N6O6/c1-42-11-13-43(14-12-42)10-3-15-49-32-19-28-23(18-31(32)48-2)29(8-9-39-28)50-30-7-4-21(16-27(30)38)40-20-24-33(45)41-35(47)44(34(24)46)22-5-6-26(37)25(36)17-22/h4-9,16-20,40H,3,10-15H2,1-2H3,(H,41,45,47)/b24-20+
  • InChiKey: QYRPPRMBXWRGIN-HIXSDJFHSA-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 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-like 1 0.0207 0.5132 0.5018
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0185 0.4548 0.4548
Brugia malayi hypothetical protein 0.0185 0.4548 0.4421
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0185 0.4548 0.4363
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Loa Loa (eye worm) hypothetical protein 0.0207 0.5132 0.5132
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0185 0.4548 0.4421
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0207 0.5132 0.5132
Loa Loa (eye worm) hypothetical protein 0.0021 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Brugia malayi conserved hypotetical protein 0.0185 0.4548 0.4421
Loa Loa (eye worm) DR-78 0.0185 0.4548 0.4548
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Brugia malayi nuclear receptor RXR 0.0185 0.4548 0.4421
Brugia malayi nuclear receptor NHR-67 0.0185 0.4548 0.4421
Loa Loa (eye worm) plexin A 0.0025 0.033 0.033
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0185 0.4548 0.4421
Brugia malayi Nuclear hormone receptor-like 1 0.0207 0.5132 0.5018
Loa Loa (eye worm) hypothetical protein 0.0207 0.5132 0.5132
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Brugia malayi hypothetical protein 0.0207 0.5132 0.5018
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Brugia malayi hypothetical protein 0.0207 0.5132 0.5018
Onchocerca volvulus 0.0185 0.4548 0.4421
Loa Loa (eye worm) nuclear hormone receptor 0.0185 0.4548 0.4548
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0207 0.5132 0.4966
Loa Loa (eye worm) hypothetical protein 0.0207 0.5132 0.5132
Schistosoma mansoni plexin 0.0021 0.0229 0.0229
Schistosoma mansoni nuclear receptor 0.0185 0.4548 0.4548
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0185 0.4548 0.4548
Brugia malayi nuclear hormone receptor family member odr-7 0.0185 0.4548 0.4421
Schistosoma mansoni nuclear receptor 0.0185 0.4548 0.4548
Echinococcus granulosus thyroid hormone receptor alpha 0.0185 0.4548 0.4363
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Brugia malayi nuclear receptor RXR 0.0207 0.5132 0.5018
Brugia malayi Nuclear hormone receptor E75 0.0185 0.4548 0.4421
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0185 0.4548 0.4363
Loa Loa (eye worm) nuclear receptor NHR-67 0.0185 0.4548 0.4548
Loa Loa (eye worm) hypothetical protein 0.0207 0.5132 0.5132
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Brugia malayi tailless protein 0.0185 0.4548 0.4421
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0185 0.4548 0.4363
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0185 0.4548 0.4363
Echinococcus granulosus Nuclear hormone receptor HR96 0.0185 0.4548 0.4363
Brugia malayi nuclear hormone receptor 0.0185 0.4548 0.4421
Brugia malayi Nuclear hormone receptor E75 0.0185 0.4548 0.4421
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0185 0.4548 0.4363
Loa Loa (eye worm) hypothetical protein 0.0207 0.5132 0.5132
Brugia malayi plexin A 0.0025 0.033 0.0103
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0185 0.4548 0.4363
Echinococcus granulosus Nuclear hormone receptor HR96 0.0185 0.4548 0.4363
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0185 0.4548 0.4421
Schistosoma mansoni zinc finger protein 0.0185 0.4548 0.4548
Schistosoma mansoni nuclear hormone receptor 0.0185 0.4548 0.4548
Schistosoma mansoni nuclear hormone receptor 0.0185 0.4548 0.4548
Brugia malayi ecdysone receptor 0.0185 0.4548 0.4421
Brugia malayi nuclear receptor NHR-88 0.0185 0.4548 0.4421
Echinococcus multilocularis nuclear receptor nhr 48 0.0185 0.4548 0.4363
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0207 0.5132 0.5132
Brugia malayi hypothetical protein 0.0185 0.4548 0.4421
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0207 0.5132 0.5132
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0185 0.4548 0.4363
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Brugia malayi orphan nuclear receptor NR2E1 0.0185 0.4548 0.4421
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0185 0.4548 0.4548
Schistosoma mansoni nuclear receptor nhr-48 0.0185 0.4548 0.4548
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Brugia malayi nuclear hormone receptor family member nhr-6 0.0185 0.4548 0.4421
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0207 0.5132 0.4966
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Loa Loa (eye worm) hypothetical protein 0.0185 0.4548 0.4548
Onchocerca volvulus 0.0185 0.4548 0.4421
Echinococcus granulosus nuclear receptor nhr 48 0.0185 0.4548 0.4363

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.15 nM Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay ChEMBL. 24485123
IC50 (functional) = 0.31 uM Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 24485123

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24485123

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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