SCHEMBL4121004

SCHEMBL4121004

CC(C)(C)OC(=O)N[C@H](C(=O)O)C(Oc1ccccc1[N+](=O)[O-])c1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.43
HTT P42858 1/20 0.43
GAA P10253 1/20 0.41
HPGD P15428 1/20 0.41
CTSK P43235 3/20 0.41
CTSS P25774 1/20 0.41
TDP1 Q9NUW8 1/20 0.39
SLC6A2 P23975 1/20 0.39
SLC6A4 P31645 1/20 0.39
PPARG P37231 1/20 0.38
PPARA Q07869 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
KMT2A Q03164 2/20 0.38
MEN1 O00255 1/20 0.38
GABRB1 P18505 1/20 0.37
GABRB2 P47870 1/20 0.37
MAPT P10636 1/20 0.37
KDM4E B2RXH2 1/20 0.37

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
SCHEMBL4121000 1.00 ALDH1A1 (0.43) ALDH1A1HTTGAAHPGDCTSK
SCHEMBL7346992 0.88 ALDH1A1 (0.43) ALDH1A1HTTGAAHPGDTDP1
SCHEMBL27391923 0.88 ALDH1A1 (0.43) ALDH1A1HTTGAAHPGDTDP1
SCHEMBL9221220 0.88 ALDH1A1 (0.43) ALDH1A1HTTGAAHPGDTDP1
SCHEMBL1562131 0.88 ALDH1A1 (0.43) ALDH1A1HTTGAAHPGDTDP1
SCHEMBL8903187 0.88 ALDH1A1 (0.43) ALDH1A1HTTGAAHPGDTDP1
SCHEMBL1562679 0.85 GAA (0.45) ALDH1A1HTTGAAHPGDTDP1
SCHEMBL8340243 0.80 MAPT (0.40) ALDH1A1HTTGAACTSKCTSS
SCHEMBL26124970 0.78 PPARA (0.46) ALDH1A1HTTGAAHPGDCTSK
SCHEMBL26124965 0.78 PPARA (0.46) ALDH1A1HTTGAAHPGDCTSK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101443014-A Compound (I) ASTRAZENECA AB (SE) 2009-05-27 CN disclosed
US-20090054398-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2009-02-26 US disclosed
EP-1996202-A1 CHEMICAL COMPOUNDS AstraZeneca AB (SE) 2008-12-03 EP disclosed
WO-2007104933-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2007-09-20 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-20090054398-A1 CHEMICAL COMPOUNDS NOTCH1, HES1, NOTCH2 ALDH1A1 1230/4885HTT 1241/4885GAA 1895/4885

“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.