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Sugi Predict / Compounds / SCHEMBL7544769

SCHEMBL7544769

SCHEMBL7544769

CCn1ncc(Cc2ccccc2)c1C1CCN(CC2CN(C(C)CC(CC)(CC(=O)O)CC(C)N3CC(CN4CCC(c5c(Cc6ccccc6)cnn5CC)CC4)C(c4cccc(F)c4)C3)CC2c2cccc(F)c2)CC1

nearest known ligand 0.61

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 20/20 0.61
▸ KCNH2 Q12809 3/20 0.58

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
SCHEMBL7545273 0.86 CCR5 (0.65) CCR5KCNH2
SCHEMBL7545278 0.86 CCR5 (0.65) CCR5KCNH2
SCHEMBL7550208 0.84 CCR5 (0.72) CCR5KCNH2
SCHEMBL7544745 0.81 CCR5 (0.64) CCR5KCNH2
SCHEMBL7542220 0.76 CCR5 (1.00) CCR5
SCHEMBL7546503 0.74 CCR5 (0.87) CCR5KCNH2
SCHEMBL7543906 0.73 CCR5 (0.81) CCR5KCNH2
SCHEMBL7543911 0.73 CCR5 (0.81) CCR5KCNH2
SCHEMBL7938399 0.73 CCR5 (0.78) CCR5
SCHEMBL7938402 0.73 CCR5 (0.78) CCR5

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-1171122-A4 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO INC (US) 2002-05-29 — — EP disclosed
EP-1171122-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Merck & Co., Inc. (US) 2002-01-16 — — EP disclosed
US-6248755-B1 ANTIINFLAMMATORY AGENTS; ANTIALLERGENS; AUTOIMMUNE DISEASES MERCK & CO., INC. 2001-06-19 — — US disclosed
WO-2000059502-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO., INC. (US) 2000-10-12 — — WO disclosed