SCHEMBL4036027

SCHEMBL4036027

C#Cc1cc([N+](=O)[O-])ccc1C(=O)OC(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
TDP1 Q9NUW8 2/20 0.42
CYP3A4 P08684 1/20 0.42
ALOX15 P16050 1/20 0.42
NR3C2 P08235 1/20 0.41
NR1H4 Q96RI1 1/20 0.40
MAPT P10636 4/20 0.40
LMNA P02545 2/20 0.40
SMN1; SMN2 Q16637 3/20 0.39
ALOX5 P09917 1/20 0.39
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
ADRB2 P07550 2/20 0.39
ADRB1 P08588 2/20 0.39
ADRB3 P13945 2/20 0.39
GABRA1 P14867 1/20 0.39
GABRG2 P18507 1/20 0.39
GABRB3 P28472 1/20 0.39
GABRA5 P31644 1/20 0.39
GABRA3 P34903 1/20 0.39

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
SCHEMBL27615287 0.83 CES2 (0.36) ALDH1A1TDP1CYP3A4ALOX15NR3C2
SCHEMBL27615288 0.82 ALDH1A1 (0.39) ALDH1A1TDP1CYP3A4ALOX15NR1H4
SCHEMBL4034325 0.82 ALDH1A1 (0.39) ALDH1A1TDP1CYP3A4ALOX15NR3C2
SCHEMBL3758268 0.82 ALDH1A1 (0.44) ALDH1A1TDP1CYP3A4ALOX15NR3C2
SCHEMBL31560140 0.82 ALDH1A1 (0.44) ALDH1A1TDP1CYP3A4ALOX15NR3C2
SCHEMBL16423530 0.80 ALDH1A1 (0.51) ALDH1A1TDP1CYP3A4ALOX15NR3C2
SCHEMBL31554250 0.80 ITGA4 (0.44) ALDH1A1TDP1CYP3A4ALOX15NR3C2
SCHEMBL4033460 0.79 NR3C2 (0.43) ALDH1A1TDP1CYP3A4ALOX15NR3C2
SCHEMBL751610 0.79 NR1H4 (0.59) ALDH1A1TDP1NR1H4MAPTSMN1; SMN2
SCHEMBL4030328 0.78 ALDH1A1 (0.58) ALDH1A1TDP1CYP3A4ALOX15MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1444210-B1 QUNAZOLINE DERIVATIVES AS ANTITUMOR AGENTS ASTRAZENECA AB (SE) 2009-02-18 EP disclosed
US-20070082921-A1 Quinazoline derivatives as antitumor agents ASTRAZENECA AB 2007-04-12 US disclosed
US-20050043336-A1 Quinazoline derivatives as antitumor agents ASTRAZENECA AB (SE) 2005-02-24 US disclosed
EP-1444210-A1 QUNAZOLINE DERIVATIVES AS ANTITUMOR AGENTS AstraZeneca AB (SE) 2004-08-11 EP disclosed
WO-2003040108-A1 QUINAZOLINE DERIVATIVES AS ANTITUMOR AGENTS ASTRAZENECA AB (SE) 2003-05-15 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-20050043336-A1 Quinazoline derivatives as antitumor agents ERBB2, ERBB3, ABL1 ALDH1A1 3334/4885TDP1 2237/4885CYP3A4 1087/4885
US-20070082921-A1 Quinazoline derivatives as antitumor agents ERBB2, EGFR, ERBB4 ALDH1A1 4094/4885TDP1 2562/4885CYP3A4 1781/4885

“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.