SCHEMBL29023822

SCHEMBL29023822

COc1cc(C(CF)(C(F)F)N2CCOCC2)ccc1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.42
LMNA P02545 4/20 0.42
SIRT6 Q8N6T7 1/20 0.41
HTT P42858 2/20 0.40
KMT2A Q03164 2/20 0.40
MAPT P10636 3/20 0.39
NPC1 O15118 1/20 0.39
CHEK1 O14757 2/20 0.39
MAPK1 P28482 2/20 0.38
MEN1 O00255 1/20 0.38
NPSR1 Q6W5P4 1/20 0.37
HPGD P15428 1/20 0.37
SMN1; SMN2 Q16637 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
SCHEMBL25383667 0.78 ALDH1A1 (0.45) ALDH1A1LMNASIRT6HTTKMT2A
SCHEMBL2946935 0.75 ALDH1A1 (0.46) ALDH1A1LMNASIRT6HTTKMT2A
SCHEMBL1230074 0.70 ALDH1A1 (0.77) ALDH1A1LMNASIRT6HTTKMT2A
SCHEMBL25383409 0.70 ALDH1A1 (0.45) ALDH1A1LMNASIRT6HTTKMT2A
SCHEMBL3705317 0.70 MAPT (0.63) ALDH1A1LMNAKMT2AMAPTNPC1
SCHEMBL29788525 0.69 HTT (0.59) ALDH1A1LMNAHTTKMT2AMAPT
SCHEMBL23144086 0.69 ALDH1A1 (0.51) ALDH1A1LMNASIRT6KMT2AMAPT
SCHEMBL29811691 0.69 ALDH1A1 (0.51) ALDH1A1LMNASIRT6KMT2AMAPT
SCHEMBL12312133 0.68 TMEM97 (0.54) ALDH1A1LMNAHTTKMT2AMAPT
SCHEMBL3698388 0.68 NPC1 (0.55) ALDH1A1LMNASIRT6HTTKMT2A

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-114426542-B Substituted diarylamine compounds, pharmaceutical compositions, preparation method and use thereof 苏州亚宝药物研发有限公司 2023-06-30 CN disclosed