SCHEMBL552345

SCHEMBL552345

CC1CCCN1Cc1cncc(B2OC(C)(C)C(C)(C)O2)c1

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.47
POLB P06746 1/20 0.47
HRH3 Q9Y5N1 9/20 0.43
ALDH1A1 P00352 3/20 0.41
LTA4H P09960 2/20 0.38
PARP1 P09874 2/20 0.37
MAPT P10636 1/20 0.37
CRHBP P24387 1/20 0.37
CRHR2 Q13324 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
BMPR1B O00238 1/20 0.35
BMPR1A P36894 1/20 0.35
TGFBR1 P36897 1/20 0.35
ACVRL1 P37023 1/20 0.35
ACVR1 Q04771 1/20 0.35

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
SCHEMBL17108792 0.81 ACHE (0.41) KDM4EHRH3ALDH1A1LTA4HPARP1
SCHEMBL26988951 0.81 ALDH1A1 (0.54) KDM4EPOLBHRH3ALDH1A1LTA4H
SCHEMBL30613529 0.81 ALDH1A1 (0.54) KDM4EPOLBHRH3ALDH1A1LTA4H
SCHEMBL17184781 0.80 CHRNB2 (0.43) KDM4EPOLBHRH3ALDH1A1SMN1; SMN2
SCHEMBL552986 0.76 PRMT6 (0.40) HRH3ALDH1A1MAPTSMN1; SMN2
SCHEMBL17686115 0.75 CYP11B2 (0.46)
SCHEMBL2428673 0.72 LIPG (0.45)
SCHEMBL22121610 0.72 ROCK1 (0.47) KDM4EHRH3ALDH1A1MAPTBMPR1B
SCHEMBL22121612 0.72 ROCK1 (0.47) KDM4EHRH3ALDH1A1MAPTBMPR1B
SCHEMBL2026626 0.71 F11 (0.42)

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 KDM4E 1113/4885POLB 1907/4885HRH3 568/4885
US-20090143372-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA KDM4E 1113/4885POLB 1907/4885HRH3 568/4885

“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.