SCHEMBL4535542

SCHEMBL4535542

COc1cc(NCCO)ccc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 9/20 0.52
MAPT P10636 5/20 0.52
GAA P10253 4/20 0.52
MAPK1 P28482 2/20 0.52
KDM4E B2RXH2 1/20 0.52
L3MBTL1 Q9Y468 1/20 0.52
PKM P14618 2/20 0.48
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
SMN1; SMN2 Q16637 2/20 0.45
HPGD P15428 1/20 0.45
HTT P42858 1/20 0.45
TDP1 Q9NUW8 2/20 0.45
TSHR P16473 1/20 0.45
LMNA P02545 2/20 0.45
TMEM97 Q5BJF2 2/20 0.44
SIRT6 Q8N6T7 1/20 0.43
THRB P10828 1/20 0.43
CHEK1 O14757 1/20 0.42

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
SCHEMBL29588009 1.00 ALDH1A1 (0.52) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL3322371 0.89 ALDH1A1 (0.59) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL10654179 0.86 MAPT (0.55) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL29588016 0.86 ALDH1A1 (0.52) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL14406635 0.84 MAPT (0.48) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL20718866 0.84 ALDH1A1 (0.56) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL14243000 0.83 NPC1 (0.52) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL17059593 0.83 ALDH1A1 (0.50) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL14243555 0.82 ALDH1A1 (0.49) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL22955768 0.81 LMNA (0.49) ALDH1A1MAPTGAAMAPK1KDM4E

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-20090036474-A1 Quinazoline derivatives for use against cancer PLE PATRICK 2009-02-05 US disclosed
EP-1802608-A1 QUINAZOLINE DERIVATIVES FOR USE AGAINST CANCER AstraZeneca AB (SE) 2007-07-04 EP disclosed
WO-2006040526-A1 QUINAZOLINE DERIVATIVES FOR USE AGAINST CANCER ASTRAZENECA AB (SE) 2006-04-20 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 (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-20090036474-A1 Quinazoline derivatives for use against cancer AQP3, AQP1, F12 ALDH1A1 2449/4885MAPT 3649/4885GAA 3392/4885

“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.