SCHEMBL551761

SCHEMBL551761

Brc1ccc(C2CNCCN2)s1

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.36
HTR2C P28335 1/20 0.36
ROCK2 O75116 1/20 0.36
ROCK1 Q13464 1/20 0.36
ALDH1A1 P00352 2/20 0.35
MEN1 O00255 1/20 0.35
LMNA P02545 1/20 0.35
GAA P10253 1/20 0.35
MAPT P10636 1/20 0.35
RAB9A P51151 1/20 0.35
KMT2A Q03164 1/20 0.35
MCL1 Q07820 1/20 0.35
PARP1 P09874 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
SCHEMBL3018505 0.79 ALDH1A1 (0.35) HTR2AHTR2CROCK2ROCK1ALDH1A1
SCHEMBL9590421 0.79 HTR2A (0.38) HTR2AHTR2CROCK2ROCK1PARP1
SCHEMBL16644683 0.79 ROCK2 (0.34) ROCK2ROCK1PARP1
SCHEMBL16644685 0.79 ROCK2 (0.34) ROCK2ROCK1PARP1
SCHEMBL15240168 0.76 CHRM5 (0.40) HTR2AHTR2CALDH1A1MEN1LMNA
SCHEMBL25209937 0.71 ALDH1A1 (0.40) HTR2AHTR2CALDH1A1MEN1LMNA
SCHEMBL9786152 0.70 ALDH1A1 (0.37) HTR2AHTR2CALDH1A1MEN1GAA
SCHEMBL5802520 0.70 ALDH1A1 (0.37) HTR2AHTR2CALDH1A1MEN1GAA
SCHEMBL7993434 0.70 HTR2A (0.40) HTR2AHTR2CROCK2ROCK1PARP1
SCHEMBL30711293 0.69 SLC18A3 (0.42) HTR2CALDH1A1MEN1LMNAGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8354406-B2 Chemical compounds GLAXOSMITHKLINE LLC (US) 2013-01-15 US disclosed
CN-101247804-B chemical compound SMITHKLINE BEECHAM CORP 2012-09-26 CN 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
CN-101247804-A chemical compound SMITHKLINE BEECHAM CORP (US) 2008-08-20 CN 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
US-5210193-A Bactericide AMERICAN CYANAMID COMPANY (US) 1993-05-11 US disclosed
US-4940710-A 7-(substituted)piperazinyl-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acids AMERICAN CYANAMID COMPANY (US) 1990-07-10 US disclosed
EP-0230053-A2 7-(Substituted)piperazinyl-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acids AMERICAN CYANAMID COMPANY (US) 1987-07-29 EP 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 HTR2A 1324/4885HTR2C 1237/4885ROCK2 12/4885
US-20090143372-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA HTR2A 1324/4885HTR2C 1237/4885ROCK2 12/4885

“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.