SCHEMBL23544253

SCHEMBL23544253

CNNc1nc(OCC(C)(C)C)nc(N2CC[C@H](NC(C)=O)C2)c1N

nearest known ligand 0.51

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 17/20 0.51
AKT1 P31749 1/20 0.41
CACNA2D1 P54289 1/20 0.39
SMPD3 Q9NY59 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
SCHEMBL20611271 0.87 CNR2 (0.57) CNR2AKT1CACNA2D1SMPD3
SCHEMBL20998150 0.83 CNR2 (0.47) CNR2AKT1CACNA2D1SMPD3
SCHEMBL20611081 0.83 CNR2 (0.47) CNR2AKT1CACNA2D1SMPD3
SCHEMBL20611153 0.82 CNR2 (0.49) CNR2AKT1CACNA2D1SMPD3
SCHEMBL20611000 0.81 CNR2 (0.68) CNR2
SCHEMBL23544240 0.80 CNR2 (0.66) CNR2AKT1CACNA2D1
SCHEMBL16555056 0.76 CNR2 (0.60) CNR2AKT1CACNA2D1
SCHEMBL16555061 0.76 CNR2 (0.60) CNR2AKT1CACNA2D1
SCHEMBL23544260 0.76 CNR2 (0.63) CNR2AKT1CACNA2D1SMPD3
SCHEMBL20998151 0.74 HRH4 (0.39) CNR2

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3483163-B1 TRIAZOLO[4,5-D]PYRIMIDINE DERIVATIVES AS CB2 RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2021-06-23 EP disclosed