SCHEMBL552687

SCHEMBL552687

CCCCCCNCc1ccc(B(O)O)s1

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 1/20 0.42
HRH3 Q9Y5N1 1/20 0.42
LMNA P02545 1/20 0.42
SMN1; SMN2 Q16637 2/20 0.41
CYP1A2 P05177 3/20 0.40
CYP2D6 P10635 3/20 0.40
CYP2C19 P33261 3/20 0.40
HDAC3 O15379 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC2 Q92769 1/20 0.38
HDAC8 Q9BY41 1/20 0.38
S1PR1 P21453 4/20 0.38
S1PR3 Q99500 4/20 0.38
S1PR2 O95136 3/20 0.38
S1PR4 O95977 2/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
S1PR5 Q9H228 1/20 0.36
LPAR2 Q9HBW0 1/20 0.36

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
SCHEMBL552107 0.98 HRH4 (0.44) HRH4HRH3LMNASMN1; SMN2CYP1A2
SCHEMBL552018 0.94 HRH4 (0.38) HRH4HRH3LMNASMN1; SMN2CYP1A2
SCHEMBL552616 0.83 KDM4E (0.37) LMNASMN1; SMN2HDAC3HDAC1HDAC2
SCHEMBL552217 0.81 CA2 (0.41) HRH3LMNASMN1; SMN2CYP1A2CYP2D6
SCHEMBL29951913 0.77 LIPG (0.46) LMNA
SCHEMBL552368 0.77 TSHR (0.34) HRH3SMN1; SMN2MEN1KMT2A
SCHEMBL553209 0.77 TSHR (0.34) MEN1KMT2A
SCHEMBL28352475 0.75 CA1 (0.44) MEN1KMT2A
SCHEMBL552369 0.73 TSHR (0.33) KMT2A
SCHEMBL14740665 0.71 TSHR (0.43) CYP1A2CYP2D6CYP2C19MEN1KMT2A

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 6 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
EP-1896014-A2 CHEMICAL COMPOUNDS Smithkline Beecham Corporation (US) 2008-03-12 EP disclosed
WO-2007005534-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 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 (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 HRH4 227/4885HRH3 568/4885LMNA 4258/4885
US-20090143372-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA HRH4 227/4885HRH3 568/4885LMNA 4258/4885

“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.