SCHEMBL29079144

SCHEMBL29079144

C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(Br)cc1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
AAK1 Q2M2I8 11/20 0.43
SRC P12931 2/20 0.41
ALDH1A1 P00352 4/20 0.39
MAPT P10636 4/20 0.39
GAA P10253 1/20 0.39
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
GSTP1 P09211 1/20 0.36
GSTM2 P28161 1/20 0.36
EPHX2 P34913 1/20 0.36
PDCD1 Q15116 1/20 0.35
CD274 Q9NZQ7 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
SCHEMBL27391918 0.88 MAPT (0.41) AAK1SRCALDH1A1MAPTGAA
SCHEMBL27391921 0.85 ALDH1A1 (0.43) SRCALDH1A1MAPTGAANPC1
SCHEMBL29079182 0.83 AAK1 (0.47) AAK1SRCALDH1A1MAPTEPHX2
SCHEMBL29079137 0.82 AAK1 (0.42) AAK1ALDH1A1MAPTGAAGSTP1
SCHEMBL29079146 0.81 AAK1 (0.43) AAK1ALDH1A1MAPTPDCD1CD274
SCHEMBL27372377 0.81 ALDH1A1 (0.42) SRCALDH1A1MAPTGAANPC1
SCHEMBL17540253 0.77 MAPT (0.45) AAK1SRCALDH1A1MAPTGAA
SCHEMBL10456648 0.77 EPHX2 (0.46) ALDH1A1MAPTGAANPC1RAB9A
SCHEMBL15964631 0.75 AAK1 (0.50) AAK1ALDH1A1GSTP1GSTM2
SCHEMBL29079129 0.75 AAK1 (0.50) AAK1ALDH1A1GSTP1GSTM2

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
CN-116640156-A RIPK1 inhibitors 上海齐鲁制药研究中心有限公司 2023-08-25 CN disclosed