Acetonitrile

Acetonitrile

SCHEMBL4288179

CC#N.OCCN1CCCCC1

nearest known ligand 0.46

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Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.46
KMT2A Q03164 2/20 0.46
CYP3A4 P08684 1/20 0.46
CYP2C9 P11712 1/20 0.46
CYP2C19 P33261 1/20 0.46
HRH3 Q9Y5N1 7/20 0.44
MAPT P10636 4/20 0.43
ALDH1A1 P00352 3/20 0.42
POLB P06746 2/20 0.41
KDM4E B2RXH2 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
CARM1 Q86X55 1/20 0.38
PRMT6 Q96LA8 1/20 0.38
PRMT8 Q9NR22 1/20 0.38
LMNA P02545 1/20 0.38

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
Acetonitrile SCHEMBL4297529 0.87 HRH3 (0.50) MEN1KMT2AHRH3MAPTALDH1A1
Water SCHEMBL2351200 0.85
SCHEMBL19329470 0.85
SCHEMBL18595093 0.85 KMT2A (0.56) MEN1KMT2ACYP3A4CYP2C9CYP2C19
SCHEMBL7757481 0.85 KMT2A (0.56) MEN1KMT2ACYP3A4CYP2C9CYP2C19
SCHEMBL8564 0.85
SCHEMBL227313 0.85 KMT2A (0.56) MEN1KMT2ACYP3A4CYP2C9CYP2C19
SCHEMBL19172427 0.85 KMT2A (0.56) MEN1KMT2ACYP3A4CYP2C9CYP2C19
SCHEMBL14856230 0.85 KMT2A (0.56) MEN1KMT2ACYP3A4CYP2C9CYP2C19
Alcohol SCHEMBL29046146 0.83 KMT2A (0.50) MEN1KMT2ACYP3A4CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090263322-A1 OCTAHYDRO-INDOLIZINE AND QUINOLIZINE AND HEXAHYDRO-PYRROLIZINES APODACA RICHARD 2009-10-22 US disclosed
CN-1814589-A Dermal anesthetic agents BRIDGE PHARMA INC (US) 2006-08-09 CN disclosed
US-20050288323-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine APODACA RICHARD 2005-12-29 US disclosed
US-20040167336-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine APODACA RICHARD (US) 2004-08-26 US disclosed
EP-1326863-A2 OCTAHYDRO-INDOLIZINES AND QUINOLIZINES AND HEXAHYDRO-PYRROLIZINES Ortho-McNeil Pharmaceutical, Inc. (US) 2003-07-16 EP disclosed
US-20030013733-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine ORTHO MCNEIL PHARMACEUTICAL, INC. 2003-01-16 US disclosed
CN-1355700-A Skin anesthetic BRIDGE PHARMA INC (US) 2002-06-26 CN disclosed
WO-2002024695-A2 OCTAHYDRO-INDOLIZINES AND QUINOLIZINES AND HEXAHYDRO-PYRROLIZINES ORTHO MCNEIL PHARMACEUTICAL, INC. (US) 2002-03-28 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050288323-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 MEN1 2270/4885KMT2A 1283/4885CYP3A4 448/4885
US-20030013733-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 MEN1 2270/4885KMT2A 1283/4885CYP3A4 448/4885
US-20040167336-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 MEN1 2270/4885KMT2A 1283/4885CYP3A4 448/4885
US-20090263322-A1 OCTAHYDRO-INDOLIZINE AND QUINOLIZINE AND HEXAHYDRO-PYRROLIZINES HRH4, HNMT, HRH1 MEN1 2116/4885KMT2A 1231/4885CYP3A4 439/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.