Sugi Predict

Sugi Predict / Compounds / SCHEMBL4688580

SCHEMBL4688580

SCHEMBL4688580

CC(c1ccc(Cl)cc1)C(CNC(=O)C(C)(C)Oc1ccccn1)c1cccc(Br)c1

nearest known ligand 0.54

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CNR1 P21554 15/20 0.54
▸ CNR2 P34972 7/20 0.54
▸ CYP2D6 P10635 1/20 0.40
▸ CYP2C9 P11712 1/20 0.40
▸ KCNH2 Q12809 1/20 0.40

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
SCHEMBL4688678 0.92 CNR1 (0.57) CNR1CNR2CYP2D6CYP2C9KCNH2
SCHEMBL4692015 0.90 CNR1 (0.59) CNR1CNR2CYP2D6CYP2C9KCNH2
SCHEMBL2653204 0.90 CNR1 (0.66) CNR1CNR2
SCHEMBL4688723 0.90 CNR1 (0.62) CNR1CNR2
SCHEMBL4694464 0.90 CNR1 (0.54) CNR1CNR2CYP2D6CYP2C9KCNH2
SCHEMBL4689149 0.90 CNR1 (0.54) CNR1CNR2CYP2D6CYP2C9KCNH2
SCHEMBL4691717 0.87 CNR1 (0.56) CNR1CNR2CYP2D6CYP2C9KCNH2
SCHEMBL2656274 0.86 CNR1 (0.54) CNR1CNR2CYP2D6CYP2C9KCNH2
SCHEMBL4692923 0.86 CNR1 (0.52) CNR1CNR2
SCHEMBL4690869 0.86 CNR1 (0.71) CNR1CNR2CYP2D6CYP2C9KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1496838-A4 SUBSTITUTED AMIDES MERCK & CO INC (US) 2008-07-02 — — EP claimed
EP-1496838-A2 SUBSTITUTED AMIDES Merck & Co., Inc. (US) 2005-01-19 — — EP claimed
WO-2003077847-A2 SUBSTITUTED AMIDES MERCK & CO., INC. (US) 2003-09-25 — — WO claimed