SCHEMBL3045356

SCHEMBL3045356

NC([C@@H](CN1CCOCC1)c1ccc(Br)cc1)[C@@H](CN1CCOCC1)c1ccc(Br)cc1

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HSP90AA1 P07900 1/20 0.50
NTSR1 P30989 1/20 0.50
ALDH1A1 P00352 4/20 0.48
KDM4E B2RXH2 2/20 0.48
ALOX12 P18054 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
TSHR P16473 3/20 0.48
USP2 O75604 1/20 0.48
KMT2A Q03164 3/20 0.44
LMNA P02545 1/20 0.44
MAPT P10636 1/20 0.44
MPI P34949 1/20 0.44
MEN1 O00255 2/20 0.43
MGLL Q99685 1/20 0.42
MAPK1 P28482 1/20 0.41
IGF1R P08069 2/20 0.40
NPC1 O15118 2/20 0.39
RAB9A P51151 1/20 0.39

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
SCHEMBL2955952 0.78 TSHR (0.48) HSP90AA1NTSR1ALDH1A1KDM4EALOX12
SCHEMBL2950084 0.78 KDM4E (0.71) HSP90AA1NTSR1ALDH1A1KDM4EALOX12
SCHEMBL27775273 0.78 TSHR (0.50) HSP90AA1NTSR1ALDH1A1KDM4EALOX12
SCHEMBL3228765 0.78 ALDH1A1 (0.53) HSP90AA1NTSR1ALDH1A1KDM4EALOX12
SCHEMBL2947236 0.78 TSHR (0.50) HSP90AA1NTSR1ALDH1A1KDM4EALOX12
SCHEMBL2947238 0.78 TSHR (0.50) HSP90AA1NTSR1ALDH1A1KDM4EALOX12
SCHEMBL27775260 0.78 TSHR (0.50) HSP90AA1NTSR1ALDH1A1KDM4EALOX12
SCHEMBL4071246 0.78 KDM4E (0.71) HSP90AA1NTSR1ALDH1A1KDM4EALOX12
SCHEMBL27566273 0.75 HSP90AA1 (0.50) HSP90AA1NTSR1ALDH1A1KDM4EALOX12
SCHEMBL4244929 0.75 TSHR (0.48) HSP90AA1NTSR1ALDH1A1KDM4ETSHR

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 5 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
US-7432258-B2 Morpholinyl and pyrrolidinyl analogs SMITHKLINE BEECHAM CORPORATION (US) 2008-10-07 US 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.