SCHEMBL552181

SCHEMBL552181

C[C@H](NCc1ccc(B(O)O)s1)C(C)(C)C

nearest known ligand 0.34

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
SLC8A1 P32418 1/20 0.30

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
SCHEMBL552101 0.83 TSHR (0.38) TSHRHDAC4HDAC6
SCHEMBL552368 0.72 TSHR (0.34) TSHRSLC8A1
SCHEMBL552369 0.71 TSHR (0.33) TSHR
SCHEMBL6963519 0.68 TSHR (0.46) TSHR
SCHEMBL552351 0.67 SMN1; SMN2 (0.56) TSHR
SCHEMBL552018 0.67 HRH4 (0.38) TSHR
SCHEMBL552041 0.66 TSHR (0.37) TSHR
SCHEMBL29953913 0.66 TSHR (0.48) TSHR
SCHEMBL177379 0.66 TSHR (0.48) TSHRHDAC6
SCHEMBL14740665 0.65 TSHR (0.43) TSHR

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8354406-B2 Chemical compounds GLAXOSMITHKLINE LLC (US) 2013-01-15 US disclosed
US-20120035164-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC 2012-02-09 US disclosed
US-8063071-B2 Chemical compounds GlaxoSmithKline, LLC (US) 2011-11-22 US disclosed
US-20090143372-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC 2009-06-04 US 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 (2 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-20120035164-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA TSHR 3204/4885HDAC4 2374/4885HDAC6 873/4885
US-20090143372-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA TSHR 3204/4885HDAC4 2374/4885HDAC6 873/4885

“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.