Acetonitrile

Acetonitrile

SCHEMBL4297529

CC#N.OCCCN1CCCCC1

nearest known ligand 0.50

Full drug profile on Sugi Atlas →

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 12/20 0.50
MAPT P10636 3/20 0.50
KDM4E B2RXH2 1/20 0.44
MEN1 O00255 1/20 0.44
TSHR P16473 1/20 0.44
KMT2A Q03164 1/20 0.44
CYP1A2 P05177 1/20 0.44
MAPK1 P28482 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
POLB P06746 2/20 0.39
ALDH1A1 P00352 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 SCHEMBL4288179 0.87 MEN1 (0.46) HRH3MAPTKDM4EMEN1KMT2A
SCHEMBL9400 0.87 HRH3 (0.65) HRH3MAPTKDM4EMEN1TSHR
Water SCHEMBL30636156 0.87 HRH3 (0.57) HRH3MAPTTSHRCYP1A2MAPK1
SCHEMBL5032551 0.87 HRH3 (0.65) HRH3MAPTKDM4EMEN1TSHR
SCHEMBL10957514 0.87 HRH3 (0.65) HRH3MAPTKDM4EMEN1TSHR
SCHEMBL1098241 0.87 HRH3 (0.65) HRH3MAPTKDM4EMEN1TSHR
Hydrochloric Acid SCHEMBL1333521 0.84 HRH3 (0.62) HRH3MAPTKDM4EMEN1TSHR
Bromide SCHEMBL27620629 0.84 HRH3 (0.62) HRH3MAPTKDM4EMEN1TSHR
SCHEMBL9129 0.84
SCHEMBL11399499 0.82 HRH3 (0.59) HRH3MAPTMEN1TSHRKMT2A

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 6 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
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
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 HRH3 7/4885MAPT 1148/4885KDM4E 2037/4885
US-20030013733-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 HRH3 7/4885MAPT 1148/4885KDM4E 2037/4885
US-20040167336-A1 Octahydro-indolizine and quinolizine and hexahydro-pyrrolizine HRH4, HNMT, HRH1 HRH3 7/4885MAPT 1148/4885KDM4E 2037/4885
US-20090263322-A1 OCTAHYDRO-INDOLIZINE AND QUINOLIZINE AND HEXAHYDRO-PYRROLIZINES HRH4, HNMT, HRH1 HRH3 7/4885MAPT 1113/4885KDM4E 2041/4885

“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.