SCHEMBL5025199

SCHEMBL5025199

COc1cc(C#N)c([N+](=O)[O-])cc1OCC1CCNCC1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.40
SLC6A2 P23975 2/20 0.39
SLC6A4 P31645 2/20 0.39
SLC6A3 Q01959 2/20 0.39
EGFR P00533 3/20 0.38
FGFR1 P11362 3/20 0.38
FLT1 P17948 3/20 0.38
FLT4 P35916 3/20 0.38
KDR P35968 3/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
HTR3A P46098 1/20 0.38
KCNH2 Q12809 1/20 0.38
CYP1A2 P05177 2/20 0.38
MAPT P10636 2/20 0.38
ALOX15 P16050 2/20 0.38
GRIA1 P42261 1/20 0.38
GRIA2 P42262 1/20 0.38
GRIA3 P42263 1/20 0.38
GRIA4 P48058 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
SCHEMBL5027787 0.85 ABL1 (0.48) EGFRKDRMEN1KMT2AMAPT
SCHEMBL5551667 0.81 SLC6A2 (0.41) TDP1SLC6A2SLC6A4SLC6A3MEN1
SCHEMBL2773208 0.80 MAPT (0.53) TDP1EGFRMEN1KMT2ACYP1A2
Morpholine SCHEMBL25272802 0.78 MAPT (0.41) TDP1MEN1KMT2ACYP1A2MAPT
SCHEMBL5027767 0.78 GPR119 (0.45) SMN1; SMN2
SCHEMBL5651215 0.77 MAPT (0.45) TDP1MEN1KMT2ACYP1A2MAPT
SCHEMBL15365139 0.77 MAPT (0.45) TDP1MEN1KMT2ACYP1A2MAPT
SCHEMBL29904966 0.76 TBK1 (0.37) TDP1MEN1KMT2ACYP1A2MAPT
SCHEMBL27040298 0.76 TBK1 (0.37) TDP1MEN1KMT2ACYP1A2MAPT
SCHEMBL27040302 0.76 TBK1 (0.37) TDP1MEN1KMT2ACYP1A2MAPT

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 TDP1 1548/4885SLC6A2 1455/4885SLC6A4 2575/4885
US-20030187002-A1 Substituted quinazoline derivatives and their use as inhibitors AURKA, AURKC, AURKB TDP1 868/4885SLC6A2 1696/4885SLC6A4 2508/4885

“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.