SCHEMBL31039766

SCHEMBL31039766

Cc1nc(N[C@@H]2CCCN(CCC#N)C2)nnc1-c1ccc2c(c1O)CCO2

nearest known ligand 0.82

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
NLRP3 Q96P20 14/20 0.82
JAK3 P52333 4/20 0.40
JAK2 O60674 3/20 0.40
JAK1 P23458 3/20 0.38
MAPK10 P53779 2/20 0.35
MAPK8 P45983 1/20 0.35
MAPK9 P45984 1/20 0.35

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
SCHEMBL31039756 1.00 NLRP3 (0.82) NLRP3JAK3JAK2JAK1MAPK10
SCHEMBL27292600 0.95 NLRP3 (0.83) NLRP3JAK3JAK2JAK1MAPK10
SCHEMBL31039752 0.95 NLRP3 (0.83) NLRP3JAK3JAK2JAK1MAPK10
SCHEMBL31039768 0.95 NLRP3 (0.83) NLRP3JAK3JAK2JAK1MAPK10
SCHEMBL27292424 0.90 NLRP3 (1.00) NLRP3
SCHEMBL31039686 0.90 NLRP3 (1.00) NLRP3
SCHEMBL27292480 0.89 NLRP3 (1.00) NLRP3
SCHEMBL31039682 0.89 NLRP3 (1.00) NLRP3
SCHEMBL30055311 0.89 NLRP3 (0.84) NLRP3
SCHEMBL27204026 0.89 NLRP3 (0.84) NLRP3

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-4630417-A1 NOVEL COMPOUNDS AS MODULATORS OF NLRP3 INHIBITION F. Hoffmann-La Roche AG (CH) 2025-10-15 EP disclosed
WO-2024121086-A1 NOVEL COMPOUNDS AS MODULATORS OF NLRP3 INHIBITION F. HOFFMANN-LA ROCHE AG (CH) 2024-06-13 WO disclosed