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Sugi Predict / Compounds / SCHEMBL7380900

SCHEMBL7380900

SCHEMBL7380900

COC(=O)C[C@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ AVPR2 P30518 1/20 0.83
▸ OXTR P30559 1/20 0.83
▸ AVPR1A P37288 1/20 0.83

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
SCHEMBL7381147 0.92 AVPR2 (0.80) AVPR2OXTRAVPR1A
SCHEMBL4957297 0.91 AVPR2 (1.00) AVPR2OXTRAVPR1A
SCHEMBL7302757 0.91 AVPR2 (1.00) AVPR2OXTRAVPR1A
SCHEMBL7381226 0.89 AVPR2 (0.84) AVPR2OXTRAVPR1A
SCHEMBL7302423 0.89 AVPR2 (0.84) AVPR2OXTRAVPR1A
SCHEMBL7301128 0.89 AVPR2 (0.84) AVPR2OXTRAVPR1A
SCHEMBL7381229 0.89 AVPR2 (0.84) AVPR2OXTRAVPR1A
SCHEMBL7330925 0.87 AVPR2 (0.68) AVPR2OXTRAVPR1A
SCHEMBL7300925 0.87 AVPR2 (0.68) AVPR2OXTRAVPR1A
SCHEMBL7300921 0.87 AVPR2 (0.68) 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
EP-0450761-A1 Spirocyclic oxytocin antagonists MERCK & CO. INC. (US) 1991-10-09 — — EP claimed
US-5091387-A Spirocyclic oxytocin antagonists MERCK & CO., INC. (US) 1992-02-25 — — US disclosed
EP-0450761-A1 Spirocyclic oxytocin antagonists MERCK & CO. INC. (US) 1991-10-09 — — EP disclosed
EP-0444945-A2 Use of spirocyclic compounds as oxytocin antagonists MERCK & CO. INC. (US) 1991-09-04 — — EP disclosed