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Sugi Predict / Compounds / SCHEMBL13544447

SCHEMBL13544447

SCHEMBL13544447

CCOC(=O)[C@H]1C[C@@H]1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1

nearest known ligand 0.76

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 16/20 0.76
▸ KCNH2 Q12809 6/20 0.73

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
SCHEMBL3525626 0.92 CCR5 (0.81) CCR5KCNH2
SCHEMBL3530185 0.90 CCR5 (0.82) CCR5KCNH2
SCHEMBL13543436 0.90 CCR5 (0.82) CCR5KCNH2
SCHEMBL3526948 0.88 CCR5 (0.93) CCR5KCNH2
SCHEMBL13543956 0.88 CCR5 (0.93) CCR5KCNH2
SCHEMBL13544063 0.88 CCR5 (0.93) CCR5KCNH2
SCHEMBL3529534 0.86 CCR5 (1.00) CCR5KCNH2
SCHEMBL13544077 0.86 CCR5 (0.97) CCR5KCNH2
SCHEMBL13543124 0.86 CCR5 (1.00) CCR5KCNH2
SCHEMBL3529428 0.86 CCR5 (0.97) CCR5KCNH2

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
US-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 — — US disclosed
US-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 — — US disclosed