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SCHEMBL5105261

SCHEMBL5105261

CC1=C(c2ccc(C(=O)N3Cc4ccc(C(=O)N5CCN(C)CC5)n4Cc4ccccc43)cc2C)CCC[C@H]1O.CC1=C(c2ccc(C(=O)N3Cc4ccc(C(=O)O)n4Cc4ccccc43)cc2C)CCC[C@H]1O

nearest known ligand 0.45

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ AVPR2 P30518 16/20 0.45
▸ OXTR P30559 1/20 0.39
▸ AVPR1A P37288 3/20 0.36
▸ BRD4 O60885 1/20 0.33

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
SCHEMBL6191112 1.00 AVPR2 (0.45) AVPR2OXTRAVPR1ABRD4
SCHEMBL5143793 0.97 AVPR2 (0.46) AVPR2OXTRAVPR1ABRD4
SCHEMBL5119243 0.97 AVPR2 (0.46) AVPR2OXTRAVPR1ABRD4
SCHEMBL5111220 0.97 AVPR2 (0.46) AVPR2OXTRAVPR1ABRD4
SCHEMBL5117311 0.93 AVPR2 (0.43) AVPR2AVPR1A
SCHEMBL5117936 0.93 AVPR2 (0.43) AVPR2AVPR1A
SCHEMBL5785161 0.82 AVPR2 (0.54) AVPR2OXTRAVPR1A
SCHEMBL6207415 0.82 AVPR2 (0.39) AVPR2OXTRAVPR1A
SCHEMBL6233459 0.81 AVPR2 (0.48) AVPR2OXTRAVPR1A
SCHEMBL5106699 0.81 AVPR2 (0.49) AVPR2OXTRAVPR1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7326700-B2 Cyclohexenyl phenyl carboxamides tocolytic oxytocin receptor antagonists WYETH (US) 2008-02-05 — — US disclosed
EP-1377585-B1 NOVEL 10-CYCLOHEXENYL-PHENYL PYRROLOBENZODIAZEPINE-3-CARBOXAMIDES AND DERIVATIVES THEREOF; TOCOLYTIC OXYTOCIN RECEPTOR ANTAGONISTS WYETH CORP (US) 2005-11-09 — — EP disclosed
EP-1377585-A1 NOVEL 10-CYCLOHEXENYL-PHENYL PYRROLOBENZODIAZEPINE-3-CARBOXAMIDES AND DERIVATIVES THEREOF; TOCOLYTIC OXYTOCIN RECEPTOR ANTAGONISTS Wyeth (US) 2004-01-07 — — EP disclosed
WO-2002083682-A1 NOVEL 10-CYCLOHEXENYL-PHENYL PYRROLOBENZODIAZEPINE-3-CARBOXAMIDES AND DERIVATIVES THEREOF; TOCOLYTIC OXYTOCIN RECEPTOR ANTAGONISTS WYETH (US) 2002-10-24 — — WO disclosed