Acetonitrile

Acetonitrile

SCHEMBL27856444

CC#N.CC(C)N(C(C)C)P(OCc1ccccc1)OCc1ccccc1

nearest known ligand 0.37

Full drug profile on Sugi Atlas →

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
MAOB P27338 3/20 0.37
CTSL P07711 8/20 0.36
CTSB P07858 7/20 0.36
CTSK P43235 7/20 0.36
CTSS P25774 7/20 0.36
TSHR P16473 1/20 0.35
ALDH1A1 P00352 1/20 0.34
KMT2A Q03164 1/20 0.34
ALOX5 P09917 1/20 0.33
IDO1 P14902 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
SCHEMBL80897 0.92 TSHR (0.41) TSHRALDH1A1KMT2AIDO1
SCHEMBL4881259 0.87 MAOB (0.36) MAOBCTSLCTSBCTSKCTSS
SCHEMBL4881254 0.85 MAOB (0.34) MAOBCTSLCTSBCTSKCTSS
SCHEMBL5831072 0.80 CA1 (0.33) TSHRALDH1A1KMT2AIDO1
SCHEMBL12380718 0.80 FFAR1 (0.35) CTSLCTSBCTSKTSHRALDH1A1
SCHEMBL14640698 0.78 MEN1 (0.39) MAOBKMT2A
SCHEMBL2252915 0.78 TSHR (0.41) TSHRALDH1A1KMT2AIDO1
SCHEMBL2227585 0.76 TSHR (0.40) TSHRALDH1A1KMT2AIDO1
SCHEMBL5831071 0.76 TSHR (0.32) TSHRALDH1A1KMT2AIDO1
SCHEMBL17232544 0.76 CYP2A6 (0.42) MAOBTSHRKMT2A

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-102369023-A Oligosaccharide-protein conjugates GENZYME CORP 2012-03-07 CN disclosed