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Sugi Predict / Compounds / SCHEMBL9766710

SCHEMBL9766710

SCHEMBL9766710

CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1.CCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1.CCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1.CCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1.CCOc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1.COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2D6 P10635 4/20 0.42
▸ CYP3A4 P08684 3/20 0.42
▸ CYP2C9 P11712 3/20 0.42
▸ CYP2C19 P33261 3/20 0.42
▸ CYP19A1 P11511 2/20 0.42
▸ RARB P10826 3/20 0.41
▸ KDM4E B2RXH2 3/20 0.40
▸ HPGD P15428 3/20 0.40
▸ ALDH1A1 P00352 2/20 0.40
▸ L3MBTL1 Q9Y468 2/20 0.40
▸ HTT P42858 1/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.40
▸ MAPT P10636 1/20 0.39
▸ RAB9A P51151 1/20 0.39
▸ CASP3 P42574 1/20 0.39
▸ SENP8 Q96LD8 1/20 0.39
▸ SENP7 Q9BQF6 1/20 0.39
▸ SENP6 Q9GZR1 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
SCHEMBL9875302 0.91 CYP11B1 (0.40) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1
SCHEMBL9160899 0.89 CYP2D6 (0.51) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1
SCHEMBL9159126 0.89 CYP2D6 (0.51) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1
SCHEMBL9155843 0.89 CYP2D6 (0.51) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1
SCHEMBL9152221 0.88 CYP2D6 (0.52) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1
SCHEMBL9159121 0.88 CYP2D6 (0.52) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1
SCHEMBL9154037 0.85 CYP2D6 (0.55) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1
SCHEMBL9158809 0.85 CYP2D6 (0.55) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1
SCHEMBL9160877 0.85 CYP2D6 (0.48) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1
SCHEMBL9160694 0.85 CYP2D6 (0.48) CYP2D6CYP3A4CYP2C9CYP2C19CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0445248-A1 PYRIDINE DERIVATIVES. MERCK PATENT GMBH (DE) 1991-09-11 — — EP disclosed