SCHEMBL25766630

SCHEMBL25766630

COc1cc2c(cc1Br)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ GAA P10253 1/20 0.41
▸ AAK1 Q2M2I8 2/20 0.38
▸ SUV39H2 Q9H5I1 2/20 0.36
▸ EPHX2 P34913 1/20 0.35
▸ NFKB1 P19838 1/20 0.35
▸ NFKB2 Q00653 1/20 0.35
▸ RELA Q04206 1/20 0.35
▸ MTNR1A P48039 1/20 0.34
▸ MTNR1B P49286 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.33
▸ MAPK1 P28482 1/20 0.33

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
SCHEMBL29796833 0.88 GAA (0.40) GAAEPHX2NFKB1NFKB2RELA
SCHEMBL25761124 0.87 GAA (0.41) GAAAAK1EPHX2NFKB1NFKB2
SCHEMBL26962143 0.86 GAA (0.40) GAAEPHX2NFKB1NFKB2RELA
SCHEMBL29796701 0.85 GAA (0.41) GAAAAK1EPHX2NFKB1NFKB2
SCHEMBL26961700 0.85 GAA (0.41) GAAAAK1EPHX2NFKB1NFKB2
SCHEMBL5735937 0.84 GAA (0.42) GAAAAK1EPHX2NFKB1NFKB2
SCHEMBL25584629 0.84 GAA (0.42) GAAAAK1EPHX2NFKB1NFKB2
SCHEMBL5969627 0.84 GAA (0.42) GAAAAK1EPHX2NFKB1NFKB2
SCHEMBL30675690 0.83 GAA (0.43) GAAAAK1EPHX2NFKB1NFKB2
SCHEMBL25766504 0.83 GAA (0.43) GAAAAK1EPHX2NFKB1NFKB2

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
WO-2023119210-A1 NOVEL COMPOUND AS RIPK1 INHIBITOR AND PHARMACEUTICAL COMPOSITION COMPRISING SAME 제일약품주식회사 2023-06-29 — — WO disclosed
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