Sugi Predict

Sugi Predict / Compounds / SCHEMBL7543686

SCHEMBL7543686

SCHEMBL7543686

CCn1nc(-c2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 20/20 1.00
▸ KCNH2 Q12809 1/20 0.70

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
SCHEMBL7543463 0.88 CCR5 (1.00) CCR5KCNH2
SCHEMBL7543691 0.80 CCR5 (0.66) CCR5KCNH2
SCHEMBL7931782 0.79 CCR5 (0.76) CCR5
SCHEMBL7931785 0.79 CCR5 (0.76) CCR5
SCHEMBL7542220 0.79 CCR5 (1.00) CCR5
SCHEMBL7931871 0.78 CCR5 (0.78) CCR5
SCHEMBL7931872 0.78 CCR5 (0.78) CCR5
SCHEMBL7548513 0.78 CCR5 (1.00) CCR5
SCHEMBL7938368 0.77 CCR5 (0.80) CCR5
SCHEMBL7547705 0.77 CCR5 (0.80) 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