SCHEMBL3136387

SCHEMBL3136387

COc1ccc([N+]#N)c(C)c1.F[B-](F)(F)F

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.37
GAA P10253 1/20 0.37
CA1 P00915 3/20 0.35
CA2 P00918 3/20 0.35
CA7 P43166 3/20 0.35
CA9 Q16790 3/20 0.35
CA12 O43570 2/20 0.35
CA14 Q9ULX7 2/20 0.35
MAPT P10636 1/20 0.35
HTR3E A5X5Y0 1/20 0.35
HTR3B O95264 1/20 0.35
HTR3A P46098 1/20 0.35
HTR3D Q70Z44 1/20 0.35
HTR3C Q8WXA8 1/20 0.35
ACHE P22303 2/20 0.34
CYP1A2 P05177 1/20 0.34
CYP2A6 P11509 1/20 0.34
KDM4E B2RXH2 3/20 0.33
RAB9A P51151 2/20 0.33
NPC1 O15118 1/20 0.33

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL16709413 0.93 GAA (0.41) HTTGAACA1CA2CA7
SCHEMBL6297073 0.82 CA12 (0.48) HTTGAACA1CA2CA7
SCHEMBL10564377 0.82 CA12 (0.48) HTTGAACA1CA2CA7
SCHEMBL28686179 0.79 VEGFA (0.37)
SCHEMBL11409076 0.79 CA12 (0.48) HTTCA1CA2CA7CA9
SCHEMBL6851412 0.78 AR (0.40) GAAMAPTACHEKDM4EALDH1A1
SCHEMBL1964108 0.77 CA1 (0.34) CA1CA2CA7CA9CA12
SCHEMBL28034889 0.77 TDP1 (0.37) CYP1A2CYP2A6ALDH1A1SMN1; SMN2
SCHEMBL29094042 0.76 ACHE (0.31) ACHE
SCHEMBL6587771 0.74 ALDH1A1 (0.31) CA1CA2ALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 16 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-112028933-B Novel method for preparing phosphoryl azo compounds 湖南理工学院 2022-08-19 CN claimed
CN-112028933-A Novel method for preparing phosphoryl azo compounds 湖南理工学院 2020-12-04 CN claimed
CN-108069868-B Method for preparing organic amide compound from aryl diazo tetrafluoroborate and nitrile 湖南理工学院 2020-11-13 CN claimed
CN-107935882-B Method for preparing trans-aromatic tertiary amine azo compound with high stereoselectivity 湖南理工学院 2020-11-13 CN claimed
CN-108069868-A A kind of method that organic amide class compound is prepared with aryldiazonium tetrafluoroborate and nitrile 湖南理工学院 2018-05-25 CN claimed
CN-112028933-B Novel method for preparing phosphoryl azo compounds 湖南理工学院 2022-08-19 CN disclosed
CN-112028933-A Novel method for preparing phosphoryl azo compounds 湖南理工学院 2020-12-04 CN disclosed
CN-108069868-B Method for preparing organic amide compound from aryl diazo tetrafluoroborate and nitrile 湖南理工学院 2020-11-13 CN disclosed
CN-107935882-B Method for preparing trans-aromatic tertiary amine azo compound with high stereoselectivity 湖南理工学院 2020-11-13 CN disclosed
CN-107382886-B Method for constructing N-2-aryl substituted-1, 2, 3-triazole 华南理工大学 2020-06-19 CN disclosed
CN-108069868-A A kind of method that organic amide class compound is prepared with aryldiazonium tetrafluoroborate and nitrile 湖南理工学院 2018-05-25 CN disclosed
CN-107935882-A A kind of method that highly-solid selectively prepares trans fragrant tertiary amine azo compound 湖南理工学院 2018-04-20 CN disclosed
CN-107382886-A A kind of structure N 2 aryl substitutes the method for 1,2,3 triazoles 华南理工大学 2017-11-24 CN disclosed
US-20100004271-A1 HETEROCYCLIC COMPOUNDS AS AGANIST FOR THE THYROID RECEPTOR KARO BIO AB (SE) 2010-01-07 US disclosed
EP-1899309-A1 HETEROCYCLIC COMPOUNDS AS AGONISTS FOR THE THYROID RECEPTOR KARO BIO AB (SE) 2008-03-19 EP disclosed
WO-2007003419-A1 HETEROCYCLIC COMPOUNDS AS AGONISTS FOR THE THYROID RECEPTOR KARO BIO AB (SE) 2007-01-11 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100004271-A1 HETEROCYCLIC COMPOUNDS AS AGANIST FOR THE THYROID RECEPTOR TSHR, GHSR, TRHR HTT 307/4885GAA 1547/4885CA1 1020/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.