SCHEMBL5027796

SCHEMBL5027796

COc1cc(C#N)c([N+](=O)[O-])cc1O

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EGFR P00533 2/20 0.47
MAPT P10636 7/20 0.45
GRIA1 P42261 2/20 0.45
GRIA2 P42262 2/20 0.45
GRIA3 P42263 2/20 0.45
GRIA4 P48058 2/20 0.45
ALOX15 P16050 2/20 0.45
GRM6 O15303 1/20 0.45
CYP1A2 P05177 1/20 0.45
TDP1 Q9NUW8 3/20 0.44
POLB P06746 3/20 0.44
HPGD P15428 2/20 0.44
CYP2C9 P11712 1/20 0.44
APEX1 P27695 1/20 0.44
BLM P54132 1/20 0.44
VCAM1 P19320 1/20 0.44
ALDH1A1 P00352 6/20 0.41
KDM4E B2RXH2 3/20 0.41
CYP3A4 P08684 1/20 0.41
PRKDC P78527 1/20 0.41

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
SCHEMBL27978299 0.94 EGFR (0.47) EGFRMAPTGRIA1GRIA2GRIA3
SCHEMBL2773208 0.87 MAPT (0.53) EGFRMAPTGRIA1GRIA2GRIA3
SCHEMBL15365285 0.83 MAPT (0.40) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL5323748 0.83 MAPT (0.46) EGFRMAPTGRIA1GRIA2GRIA3
SCHEMBL1401369 0.81 ALDH1A1 (0.53) EGFRMAPTALOX15TDP1POLB
SCHEMBL31598698 0.81 MAPT (0.54) EGFRMAPTGRIA1GRIA2GRIA3
SCHEMBL16664635 0.81 MAPT (0.45) EGFRMAPTGRIA1GRIA2GRIA3
SCHEMBL4103613 0.80 ALDH1A1 (0.48) EGFRMAPTALOX15TDP1ALDH1A1
SCHEMBL2839282 0.79 MAPT (0.46) EGFRMAPTGRIA1GRIA2GRIA3
SCHEMBL11163249 0.79 ALDH1A1 (0.47) EGFRMAPTGRIA1GRIA2GRIA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1299381-B1 SUBSTITUTED QUINAZOLINE DERIVATIVES AND THEIR USE AS INHIBITORS ASTRAZENECA AB (SE) 2008-05-07 EP disclosed
WO-2002000649-A9 SUBSTITUTED QUINAZOLINE DERIVATIVES AND THEIR USE AS INHIBITORS ASTRAZENECA AB (SE) 2007-09-20 WO disclosed
US-20060046987-A1 Substituted quinazoline derivatives and their use as inhibitors ASTRAZENECA AB (SE) 2006-03-02 US disclosed
US-6919338-B2 Substituted quinazoline derivatives and their use as inhibitors of aurora-2 kinase ASTRAZENECA AB (SE) 2005-07-19 US disclosed
US-20030187002-A1 Substituted quinazoline derivatives and their use as inhibitors ASTRAZENECA AB (SE) 2003-10-02 US disclosed
EP-1299381-A1 SUBSTITUTED QUINAZOLINE DERIVATIVES AND THEIR USE AS INHIBITORS AstraZeneca AB (SE) 2003-04-09 EP disclosed
WO-2002000649-A1 SUBSTITUTED QUINAZOLINE DERIVATIVES AND THEIR USE AS INHIBITORS ASTRAZENECA AB (SE) 2002-01-03 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 (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-20060046987-A1 Substituted quinazoline derivatives and their use as inhibitors AURKA, AURKB, AURKC EGFR 925/4885MAPT 1921/4885GRIA1 1683/4885
US-20030187002-A1 Substituted quinazoline derivatives and their use as inhibitors AURKA, AURKC, AURKB EGFR 1231/4885MAPT 1809/4885GRIA1 1753/4885

“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.