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Sugi Predict / Compounds / SCHEMBL13544307

SCHEMBL13544307

SCHEMBL13544307

Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)c(F)cc2Cl)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 17/20 1.00
▸ CCR5 P51681 3/20 0.63

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
SCHEMBL3523811 1.00 KCNH2 (1.00) KCNH2CCR5
SCHEMBL3525646 0.96 KCNH2 (0.92) KCNH2CCR5
SCHEMBL13544312 0.96 KCNH2 (0.92) KCNH2CCR5
SCHEMBL3531436 0.95 KCNH2 (1.00) KCNH2CCR5
SCHEMBL13544301 0.95 KCNH2 (1.00) KCNH2CCR5
SCHEMBL13544286 0.93 KCNH2 (0.87) KCNH2CCR5
SCHEMBL3526243 0.93 KCNH2 (0.87) KCNH2CCR5
SCHEMBL3529726 0.92 KCNH2 (0.85) KCNH2CCR5
SCHEMBL13544333 0.92 KCNH2 (0.85) KCNH2CCR5
SCHEMBL3528520 0.91 KCNH2 (1.00) KCNH2CCR5

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