SCHEMBL2746435

SCHEMBL2746435

CC(=O)OCCOc1ccc([N+](=O)[O-])c(C(F)(F)F)c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 7/20 0.50
CYP3A4 P08684 2/20 0.45
CES2 O00748 1/20 0.45
ABCB11 O95342 1/20 0.45
ALDH1A1 P00352 1/20 0.45
LMNA P02545 1/20 0.45
CYP1A2 P05177 1/20 0.45
GLA P06280 1/20 0.45
ADORA3 P0DMS8 1/20 0.45
CHRM1 P11229 1/20 0.45
CYP2C9 P11712 1/20 0.45
ALOX15 P16050 1/20 0.45
TSHR P16473 1/20 0.45
TBXA2R P21731 1/20 0.45
AADAC P22760 1/20 0.45
MAPK1 P28482 1/20 0.45
CYP2C19 P33261 1/20 0.45
ADRA1A P35348 1/20 0.45
HTT P42858 1/20 0.45
HTR6 P50406 1/20 0.45

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
SCHEMBL13481164 0.83 MAPT (0.63) ARCYP3A4CES2ABCB11ALDH1A1
SCHEMBL10352194 0.83 MAPT (0.56) ARCYP3A4CES2ABCB11ALDH1A1
SCHEMBL5460796 0.83 AR (0.47) ARCYP3A4CES2ABCB11ALDH1A1
SCHEMBL19030831 0.81 AR (0.50) ARCYP3A4CES2ABCB11ALDH1A1
SCHEMBL661607 0.80 KMT2A (0.51) CYP3A4ALDH1A1LMNAMAPK1CYP2C19
SCHEMBL10352011 0.80 MAPT (0.52) ARALDH1A1LMNAMAPT
SCHEMBL6716948 0.80 CHRNB2 (0.54) ARMAPT
SCHEMBL2746368 0.79 PDE3B (0.42) ARCYP3A4ALDH1A1CYP1A2CYP2C9
SCHEMBL12578483 0.79 PDE3B (0.42) LMNAHTTSMN1; SMN2MAPT
SCHEMBL9170717 0.79 ALDH1A1 (0.53) ALDH1A1LMNAMAPK1SMN1; SMN2MAPT

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
EP-1806342-B1 3-CARBAMOYL-2-PYRIDONE DERIVATIVE SHIONOGI & CO (JP) 2013-04-17 EP disclosed
US-8367666-B2 3-carbamoyl-2-pyridone derivatives SHIONOGI & CO., LTD. (JP) 2013-02-05 US disclosed
US-20120208813-A1 3-CARBAMOYL-2-PYRIDONE DERIVATIVES SHIONOGI & CO., LTD. 2012-08-16 US disclosed
US-8178681-B2 methyl 3-methyl-2-{[2-oxo-1-(2-oxo-ethyl)-1,2,5,6,7,8,9,10-octahydro-cycloocta[b]pyridine-3-carbonyl]-amino}-butyrate; cannabinoid receptor agonist; antiinflammatory agent, immunostimulant, analgesic; atopic dermatitis; excellent in photostability, and have excellent transdermal and oral absorbency SHIONOGI & CO., LTD. (JP) 2012-05-15 US disclosed
US-20080103139-A1 3-Carbamoyl-2-Pyridone Derivative SHIONOGI & CO. LTD. (JP) 2008-05-01 US disclosed
EP-1806342-A1 3-CARBAMOYL-2-PYRIDONE DERIVATIVE SHIONOGI & CO., LTD. (JP) 2007-07-11 EP 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-20120208813-A1 3-CARBAMOYL-2-PYRIDONE DERIVATIVES CNR2, CNR1, HRH4 AR 1078/4885CYP3A4 1315/4885CES2 1841/4885
US-20080103139-A1 3-Carbamoyl-2-Pyridone Derivative CNR1, CNR2, HRH4 AR 1184/4885CYP3A4 1478/4885CES2 1594/4885

“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.