Sugi Predict

Sugi Predict / Compounds / SCHEMBL7545178

SCHEMBL7545178

SCHEMBL7545178

CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@](C)(C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1

nearest known ligand 0.85

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 20/20 0.85
▸ KCNH2 Q12809 3/20 0.79
▸ DRD3 P35462 1/20 0.75
▸ SLC6A3 Q01959 1/20 0.75

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
SCHEMBL7552126 0.93 CCR5 (0.86) CCR5KCNH2
SCHEMBL7549339 0.92 CCR5 (1.00) CCR5KCNH2
SCHEMBL7544484 0.92 CCR5 (1.00) CCR5KCNH2
SCHEMBL7551381 0.85 CCR5 (0.86) CCR5KCNH2
SCHEMBL7545680 0.85 CCR5 (0.86) CCR5KCNH2
SCHEMBL7548442 0.84 CCR5 (1.00) CCR5KCNH2
SCHEMBL7547561 0.84 CCR5 (1.00) CCR5KCNH2
SCHEMBL7545575 0.83 CCR5 (0.81) CCR5KCNH2
SCHEMBL7545568 0.83 CCR5 (0.81) CCR5KCNH2
SCHEMBL7548590 0.83 CCR5 (1.00) 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 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