SCHEMBL552018

SCHEMBL552018

CCCCNCc1ccc(B(O)O)s1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 1/20 0.38
HRH3 Q9Y5N1 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.36
TSHR P16473 1/20 0.35
GAA P10253 2/20 0.35
CYP1A2 P05177 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C19 P33261 1/20 0.35
LMNA P02545 1/20 0.34
HDAC3 O15379 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC8 Q9BY41 1/20 0.34
S1PR1 P21453 3/20 0.33
S1PR3 Q99500 3/20 0.33
S1PR2 O95136 2/20 0.33
KDM4E B2RXH2 1/20 0.33
S1PR4 O95977 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
SCHEMBL552107 0.95 HRH4 (0.44) HRH4HRH3SMN1; SMN2TSHRCYP1A2
SCHEMBL552687 0.94 HRH4 (0.42) HRH4HRH3SMN1; SMN2CYP1A2CYP2D6
SCHEMBL552616 0.86 KDM4E (0.37) SMN1; SMN2TSHRLMNAHDAC3HDAC1
SCHEMBL552217 0.83 CA2 (0.41) HRH3SMN1; SMN2GAACYP1A2CYP2D6
SCHEMBL553253 0.80 CA2 (0.41) HRH3TSHRLMNAKDM4E
SCHEMBL552351 0.80 SMN1; SMN2 (0.56) HRH3SMN1; SMN2TSHRGAALMNA
SCHEMBL552368 0.79 TSHR (0.34) HRH3SMN1; SMN2TSHR
SCHEMBL553209 0.79 TSHR (0.34) TSHR
SCHEMBL28352475 0.78 CA1 (0.44) TSHR
SCHEMBL29951913 0.76 LIPG (0.46) TSHRLMNAKDM4E

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 568/4885SMN1; SMN2 4366/4885
US-20090143372-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA HRH4 227/4885HRH3 568/4885SMN1; SMN2 4366/4885

“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.