Acetonitrile

Acetonitrile

SCHEMBL6322318

CC#N.COc1cc(C(C)C)ccc1C

nearest known ligand 0.48

Full drug profile on Sugi Atlas →

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ACHE P22303 8/20 0.48
BCHE P06276 6/20 0.48
HTT P42858 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
LMNA P02545 2/20 0.46
ALDH1A1 P00352 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44
TRPA1 O75762 1/20 0.44
PTGS1 P23219 1/20 0.44
CACNA1C Q13936 1/20 0.44
MEN1 O00255 1/20 0.43
KMT2A Q03164 1/20 0.43
HDAC4 P56524 1/20 0.42
HDAC8 Q9BY41 1/20 0.42

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
SCHEMBL358026 0.91 LMNA (0.54) ACHEBCHEHTTSMN1; SMN2LMNA
SCHEMBL31465578 0.91 LMNA (0.54) ACHEBCHEHTTSMN1; SMN2LMNA
SCHEMBL3926186 0.77 LMNA (0.56) ACHEBCHEHTTSMN1; SMN2LMNA
SCHEMBL14549026 0.76 AR (0.58) ALDH1A1HDAC4HDAC8
SCHEMBL16953409 0.76 ACHE (0.37) ACHEBCHEHTTSMN1; SMN2LMNA
SCHEMBL19122398 0.76 ACHE (0.37) ACHEBCHEHTTSMN1; SMN2LMNA
SCHEMBL10361169 0.76 ACHE (0.40) ACHE
SCHEMBL14200357 0.75 ACHE (0.55) ACHEBCHEHTTSMN1; SMN2LMNA
SCHEMBL801219 0.75 HDAC4 (0.48) ACHEBCHESMN1; SMN2LMNAALDH1A1
SCHEMBL14200361 0.75 LMNA (0.58) ACHEBCHEHTTSMN1; SMN2LMNA

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6872718-B1 Tricyclic dihydrobenzofuran derivatives, process for the preparation thereof and agents TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2005-03-29 US disclosed
EP-1211253-B1 TRICYCLIC DIHYDROBENZOFURAN DERIVATIVES, PROCESS FOR THE PREPARATION THEREOF AND AGENTS TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2004-10-13 EP disclosed
EP-1211253-A1 TRICYCLIC DIHYDROBENZOFURAN DERIVATIVES, PROCESS FOR THE PREPARATION THEREOF AND AGENTS Takeda Chemical Industries, Ltd. (JP) 2002-06-05 EP disclosed