Acetonitrile

Acetonitrile

SCHEMBL5361606

CC#N.COc1cc(Br)ccc1OC(C)C

nearest known ligand 0.44

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 5/20 0.41
MGAM O43451 4/20 0.41
SI P14410 4/20 0.41
MGAM2 Q2M2H8 4/20 0.41
ALDH1A1 P00352 4/20 0.39
MAPT P10636 3/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
HPGD P15428 2/20 0.39
CYP1A2 P05177 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
SLC6A2 P23975 1/20 0.38
SLC6A4 P31645 1/20 0.38
LMNA P02545 2/20 0.38
POLB P06746 1/20 0.38
ALOX12 P18054 1/20 0.38
HTT P42858 1/20 0.38
KDM4E B2RXH2 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
USP2 O75604 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
SCHEMBL7247162 0.91 GAA (0.45) GAAMGAMSIMGAM2ALDH1A1
SCHEMBL131870 0.84 ALDH1A1 (0.46) ALDH1A1MAPTSMN1; SMN2HPGDCYP1A2
Acetaldehyde SCHEMBL5355547 0.83 GAA (0.43) GAAMGAMSIMGAM2ALDH1A1
Alcohol SCHEMBL5350683 0.83 MGAM (0.47) GAAMGAMSIMGAM2ALDH1A1
SCHEMBL23927017 0.76 XDH (0.42)
SCHEMBL524383 0.76 AR (0.55) GAAALDH1A1MAPTSMN1; SMN2HPGD
SCHEMBL1293570 0.76 XDH (0.48)
SCHEMBL29419589 0.75 CA2 (0.56) ALDH1A1MAPTSMN1; SMN2CYP1A2CYP2C9
SCHEMBL20509 0.75 CA2 (0.56) ALDH1A1MAPTSMN1; SMN2CYP1A2CYP2C9
SCHEMBL2410034 0.75 PDE4B (0.46) GAAMGAMSIMGAM2SMN1; SMN2

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-20070027138-A1 Derivatives and analogs of galanthamine SANOCHEMIA PHARMAZEUTIKA AKTIENGESELLSCHAFT 2007-02-01 US disclosed
US-7166588-B2 Derivatives and analogs of galanthamine SANOCHEMIA PHARMAZEUTIKA AKTIENGESELLSCHAFT (AT) 2007-01-23 US disclosed
US-20030199493-A1 Novel derivatives and analogues of galanthamin SANOCHEMIA PHARMAZEUTIKA AKTIENGESELLSCHAFT (AT) 2003-10-23 US 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 (2 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-20070027138-A1 Derivatives and analogs of galanthamine GALR2, GALR1, GALR3 GAA 269/4885MGAM 281/4885SI 2497/4885
US-20030199493-A1 Novel derivatives and analogues of galanthamin GALR1, GALNT1, GALK1 GAA 166/4885MGAM 226/4885SI 1567/4885

“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.