SCHEMBL12861007

SCHEMBL12861007

CC(=O)c1ccccc1CO[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.44
MAOB P27338 1/20 0.43
ALDH1A1 P00352 9/20 0.42
CYP3A4 P08684 2/20 0.42
CYP2C19 P33261 2/20 0.42
CYP2D6 P10635 1/20 0.42
MAPT P10636 2/20 0.40
KMT2A Q03164 1/20 0.40
NPC1 O15118 1/20 0.39
CYP1A2 P05177 1/20 0.39
LMNA P02545 5/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
KDM4E B2RXH2 1/20 0.39
POLB P06746 1/20 0.39
LTB4R Q15722 1/20 0.36
LTB4R2 Q9NPC1 1/20 0.36

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
SCHEMBL2960866 0.85 TP53 (0.50) PTGS2ALDH1A1CYP3A4CYP2C19MAPT
SCHEMBL15928819 0.83 PTGS2 (0.39) PTGS2MAOBALDH1A1CYP3A4CYP2C19
SCHEMBL6666505 0.78 LMNA (0.50) MAOBALDH1A1CYP2C19MAPTLMNA
SCHEMBL4213663 0.78 LMNA (0.46) MAOBALDH1A1CYP2C19MAPTKMT2A
SCHEMBL3536597 0.78 PTGS2 (0.41) PTGS2ALDH1A1MAPTKMT2ANPC1
SCHEMBL3145722 0.77 LMNA (0.46) MAOBALDH1A1KMT2ALMNASMN1; SMN2
SCHEMBL4128241 0.77 IDO1 (0.53) CYP2D6
SCHEMBL27805567 0.77 ALDH1A1 (0.37) PTGS2MAOBALDH1A1MAPTKMT2A
SCHEMBL678302 0.76 PTGS2 (0.62) PTGS2ALDH1A1CYP3A4MAPTKMT2A
SCHEMBL15267352 0.75 ALDH1A1 (0.55) MAOBALDH1A1CYP3A4CYP2C19MAPT

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-8486974-B2 Efficient aspirin prodrugs THE PROVOST, FELLOWS AND SCHOLARS OF THE COLLEGE OF THE HOLY AND UNDIVIDED TRINITY OF QUEEN ELIZABETH (IE) 2013-07-16 US disclosed
US-20110046182-A1 EFFICIENT ASPIRIN PRODRUGS THE PROVOST, FELLOWS AND SCHOLARS OF THE COLLEGE OF THE HOLY AND UNDIVIDED TRINITY OF QUEEN ELIZABE (IE) 2011-02-24 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 (1 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-20110046182-A1 EFFICIENT ASPIRIN PRODRUGS COX15, PTGS1, CYP3A43 PTGS2 6/4885MAOB 1084/4885ALDH1A1 140/4885

“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.