Acetonitrile

Acetonitrile

SCHEMBL9306677

CC#N.c1ccc(COC2NCc3ccccc32)cc1

nearest known ligand 0.41

Full drug profile on Sugi Atlas →

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CTSL P07711 1/20 0.41
CTSB P07858 1/20 0.41
CTSK P43235 1/20 0.41
NAAA Q02083 6/20 0.38
CYP2C19 P33261 1/20 0.36
SLC22A1 O15245 1/20 0.35
PRCP P42785 1/20 0.35
OPRM1 P35372 2/20 0.35
OPRL1 P41146 2/20 0.35
BCHE P06276 1/20 0.35
ACHE P22303 1/20 0.35
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
HTR1A P08908 1/20 0.33
SLC6A2 P23975 1/20 0.33
SLC6A4 P31645 1/20 0.33
SLC6A3 Q01959 1/20 0.33
ATM Q13315 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
SCHEMBL7811178 0.77 PRCP (0.56) CYP2C19SLC22A1PRCP
SCHEMBL31062544 0.76 CHRM2 (0.32) SLC22A1PRCP
SCHEMBL11308321 0.76 ALDH1A1 (0.37) PRCPMEN1KMT2A
SCHEMBL30827217 0.76 ALDH1A1 (0.37) PRCPMEN1KMT2A
SCHEMBL27430584 0.73 ADRA2A (0.36) PRCP
SCHEMBL8919679 0.71 TSHR (0.36) CYP2C19
SCHEMBL4766983 0.70 ALDH1A1 (0.40) CYP2C19PRCPMEN1KMT2A
SCHEMBL29532169 0.70 TSHR (0.37) CYP2C19MEN1KMT2ASLC6A2SLC6A4
SCHEMBL329873 0.70 RET (0.49) OPRM1SLC6A2SLC6A4SLC6A3
SCHEMBL11277523 0.69 PRCP (0.42) PRCPMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5310750-A Heterocyclic compounds useful as α2 -adrenoceptor antagonists BEECHAM GROUP P.L.C. (GB) 1994-05-10 US disclosed
EP-0313288-B1 IMIDAZOLE DERIVATIVES, PROCESS FOR THEIR PREPARATION AND THEIR USE AS ALPHA 2-ADRENO-RECEPTOR ANTAGONISTS BEECHAM GROUP PLC (GB) 1992-12-30 EP disclosed