SCHEMBL2956426

SCHEMBL2956426

NCC(CN1CCOCC1)c1cccc(Br)c1

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HSP90AA1 P07900 1/20 0.43
NTSR1 P30989 1/20 0.43
ALDH1A1 P00352 1/20 0.43
HTT P42858 1/20 0.43
NCF1 P14598 1/20 0.41
MAPK1 P28482 2/20 0.41
SMN1; SMN2 Q16637 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
GAA P10253 1/20 0.39
POLB P06746 1/20 0.39
SLC18A3 Q16572 1/20 0.39
SIGMAR1 Q99720 1/20 0.39
TSHR P16473 2/20 0.39
USP2 O75604 1/20 0.39
KDM4E B2RXH2 1/20 0.38

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
SCHEMBL2947190 0.87 SMN1; SMN2 (0.46) ALDH1A1SMN1; SMN2GAAPOLBSLC18A3
SCHEMBL2955952 0.82 TSHR (0.48) HSP90AA1NTSR1ALDH1A1MAPK1L3MBTL1
SCHEMBL7402416 0.82 POLB (0.51) HSP90AA1NTSR1ALDH1A1HTTMAPK1
Hydrochloric Acid SCHEMBL29488818 0.82 HSP90AA1 (0.47) HSP90AA1NTSR1ALDH1A1HTTNCF1
Hydrochloric Acid SCHEMBL29086343 0.82 HSP90AA1 (0.47) HSP90AA1NTSR1ALDH1A1HTTNCF1
SCHEMBL4060240 0.80 ALDH1A1 (0.47) HSP90AA1NTSR1ALDH1A1HTTMAPK1
SCHEMBL27754552 0.78 HSP90AA1 (0.46) HSP90AA1NTSR1ALDH1A1HTTMAPK1
SCHEMBL13099907 0.77 ALDH1A1 (0.45) HSP90AA1NTSR1ALDH1A1HTTMAPK1
SCHEMBL2956428 0.77 ALDH1A1 (0.45) HSP90AA1NTSR1ALDH1A1HTTMAPK1
SCHEMBL27754550 0.77 HSP90AA1 (0.57) HSP90AA1NTSR1ALDH1A1HTTMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100256130-A1 MORPHOLINYL AND PYRROLIDINYL ANALOGS GOODMAN KRISTA B 2010-10-07 US disclosed
US-7749998-B2 Morpholinyl and pyrrolidinyl analogs GLAXOSMITHKLINE LLC (US) 2010-07-06 US disclosed
US-20090275571-A1 MORPHOLINYL AND PYRROLIDINYL ANALOGS SMITHKLINE BEECHAM CORPORATION 2009-11-05 US disclosed
EP-2049118-A1 MORPHOLINYL AND PYRROLIDINYL ANALOGS SmithKline Beecham Corporation (US) 2009-04-22 EP disclosed
US-7432258-B2 Morpholinyl and pyrrolidinyl analogs SMITHKLINE BEECHAM CORPORATION (US) 2008-10-07 US disclosed
WO-2008011551-A1 MORPHOLINYL AND PYRROLIDINYL ANALOGS SMITHKLINE BEECHAM CORPORATION (US) 2008-01-24 WO disclosed
US-20080021023-A1 4'-[(1R)-1-[[(6,7-dichloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin- 4-yl)acetyl](methyl)amino]-2-(4-morpholinyl)ethyl]-4-biphenylcarboxylic acid; as antagonists of urotensin II, congestive heart failure, stroke, ischemic heart disease (e.g. angina, myocardial ischemia), cardiac arrhythmia, hypertension GLAXOSMITHKLINE LLC 2008-01-24 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 (3 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-20100256130-A1 MORPHOLINYL AND PYRROLIDINYL ANALOGS UTS2R, AVPR2, VIPR2 HSP90AA1 3333/4885NTSR1 36/4885ALDH1A1 4201/4885
US-20090275571-A1 MORPHOLINYL AND PYRROLIDINYL ANALOGS UTS2R, AVPR2, VIPR2 HSP90AA1 3333/4885NTSR1 36/4885ALDH1A1 4201/4885
US-20080021023-A1 4'-[(1R)-1-[[(6,7-dichloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin- 4-yl)acetyl](methyl)amino]-2-(4-morpholinyl)ethyl]-4-biphenylcarboxylic acid; as antagonists of urotensin II, congestive heart failure, stroke, ischemic heart disease (e.g. angina, myocardial ischemia), cardiac arrhythmia, hypertension UTS2R, PLAUR, FABP3 HSP90AA1 1612/4885NTSR1 115/4885ALDH1A1 290/4885

“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.