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Sugi Predict / Compounds / SCHEMBL2170496

SCHEMBL2170496

SCHEMBL2170496

COc1cc2c(O)nc(N3CCC(Cc4ccccc4)(C(=O)NCc4ccccc4)CC3)nc2cc1OC(C)C.COc1cc2nc(N3CCC(Cc4ccccc4)(C(=O)NCc4ccccc4)CC3)nc(O)c2cc1OC(C)C

nearest known ligand 0.51

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ WHR1 P49842 3/20 0.45
▸ KMT5A Q9NQR1 2/20 0.42
▸ ADRA1A P35348 2/20 0.42
▸ ADRA1B P35368 2/20 0.42
▸ HCRTR1 O43613 1/20 0.41
▸ EHMT2 Q96KQ7 1/20 0.41

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
SCHEMBL3319375 1.00 WHR1 (0.45) WHR1KMT5AADRA1AADRA1BHCRTR1
SCHEMBL2171175 1.00 WHR1 (0.45) WHR1KMT5AADRA1AADRA1BHCRTR1
SCHEMBL2170140 0.96 WHR1 (0.42) WHR1KMT5AADRA1AADRA1BHCRTR1
SCHEMBL2170380 0.94 WHR1 (0.47) WHR1ADRA1AADRA1BEHMT2
SCHEMBL2170465 0.89 RET (0.43) WHR1ADRA1AADRA1BEHMT2
SCHEMBL2170876 0.88 WHR1 (0.43) WHR1ADRA1AADRA1BEHMT2
SCHEMBL2172854 0.88 PDE5A (0.47) WHR1KMT5AEHMT2
SCHEMBL2171045 0.88 TP53 (0.44) —
SCHEMBL14715298 0.88 WHR1 (0.44) WHR1KMT5AADRA1AADRA1BEHMT2
SCHEMBL14715442 0.88 WHR1 (0.44) WHR1KMT5AADRA1AADRA1BEHMT2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2346848-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2011-07-27 — — EP claimed
WO-2010054968-A1 QUINAZOLINE DERIVATIVES AS NK3 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2010-05-20 — — WO claimed