SCHEMBL28847416

SCHEMBL28847416

COc1cc(F)c([N+](=O)[O-])cc1C(C)C(C(N)=O)N1CCOCC1

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.41
KMT2A Q03164 4/20 0.41
ALDH1A1 P00352 6/20 0.39
MAPT P10636 6/20 0.39
MEN1 O00255 3/20 0.39
POLB P06746 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.38
GAA P10253 1/20 0.38
KDM1A O60341 1/20 0.38
HPGD P15428 1/20 0.38
NPC1 O15118 1/20 0.38
MITF O75030 1/20 0.38
RAB9A P51151 1/20 0.38
S1PR1 P21453 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
SCHEMBL28847454 0.81 ALDH1A1 (0.38) HTTKMT2AALDH1A1MAPTMEN1
SCHEMBL28847442 0.80 KDM1A (0.41) HTTKMT2AALDH1A1MAPTMEN1
SCHEMBL28847449 0.79 MAPT (0.41) HTTALDH1A1MAPTGAANPC1
SCHEMBL28847474 0.79 ALDH1A1 (0.36) HTTKMT2AALDH1A1MAPTMEN1
SCHEMBL28847386 0.78 HTT (0.41) HTTKMT2AALDH1A1MAPTMEN1
SCHEMBL23524981 0.75 AAK1 (0.47) HTTKMT2AALDH1A1MAPTMEN1
SCHEMBL23524984 0.75 AAK1 (0.47) HTTKMT2AALDH1A1MAPTMEN1
SCHEMBL28847388 0.74 MAPT (0.41) KMT2AALDH1A1MAPTMEN1L3MBTL1
SCHEMBL23525075 0.74 ITK (0.41) HTTKMT2AALDH1A1MAPTMEN1
SCHEMBL23525077 0.74 ITK (0.41) HTTKMT2AALDH1A1MAPTMEN1

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-115087655-A Benzimidazole derivatives 辉瑞公司 2022-09-20 CN disclosed