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SCHEMBL5548249

SCHEMBL5548249

CN1CCN(c2cccc3[nH]c(CN4CCC[C@H]5CCc6cccnc6[C@@H]54)nc23)CC1

nearest known ligand 0.60

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 13/20 0.60
▸ CYP2D6 P10635 1/20 0.60
▸ HTR6 P50406 3/20 0.48
▸ DRD4 P21917 1/20 0.38
▸ KCNH2 Q12809 1/20 0.37

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
SCHEMBL13875216 1.00 CXCR4 (0.60) CXCR4CYP2D6HTR6DRD4KCNH2
SCHEMBL4170853 1.00 CXCR4 (0.60) CXCR4CYP2D6HTR6DRD4KCNH2
SCHEMBL4166431 1.00 CXCR4 (0.60) CXCR4CYP2D6HTR6DRD4KCNH2
Trifluoroacetic Acid SCHEMBL4178099 0.93 CXCR4 (0.53) CXCR4CYP2D6HTR6DRD4
Trifluoroacetic Acid SCHEMBL4172539 0.93 CXCR4 (0.53) CXCR4CYP2D6HTR6DRD4
SCHEMBL13875217 0.86 CXCR4 (0.60) CXCR4CYP2D6KCNH2
SCHEMBL21516060 0.82 CXCR4 (0.59) CXCR4CYP2D6HTR6DRD4
SCHEMBL21516025 0.82 HTR6 (0.50) CXCR4CYP2D6HTR6DRD4
SCHEMBL4173009 0.81 CXCR4 (0.48) CXCR4CYP2D6DRD4KCNH2
SCHEMBL4182113 0.81 CXCR4 (0.48) CXCR4CYP2D6DRD4KCNH2

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
EP-1853604-A2 CHEMICAL COMPOUNDS SmithKline Beecham Corporation (US) 2007-11-14 — — EP claimed
WO-2006096444-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-09-14 — — WO claimed