SCHEMBL3311892

SCHEMBL3311892

COC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])c(OC)c1

nearest known ligand 0.52

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 9/20 0.52
CYP2C19 P33261 1/20 0.50
LMNA P02545 4/20 0.48
TDP1 Q9NUW8 2/20 0.46
HTT P42858 2/20 0.45
SIRT6 Q8N6T7 1/20 0.44
KMT2A Q03164 1/20 0.43
POLB P06746 1/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
CYP3A4 P08684 1/20 0.41
TSHR P16473 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
SCHEMBL25947445 0.93 ALDH1A1 (0.51) ALDH1A1CYP2C19LMNATDP1HTT
SCHEMBL30875689 0.90 ALDH1A1 (0.50) ALDH1A1CYP2C19LMNATDP1HTT
SCHEMBL11302461 0.90 ALDH1A1 (0.50) ALDH1A1CYP2C19LMNATDP1HTT
SCHEMBL2729882 0.87 ALDH1A1 (0.47) ALDH1A1CYP2C19LMNATDP1HTT
SCHEMBL2729877 0.87 ALDH1A1 (0.47) ALDH1A1CYP2C19LMNATDP1HTT
SCHEMBL5700815 0.86 ALDH1A1 (0.48) ALDH1A1CYP2C19LMNATDP1HTT
SCHEMBL2597743 0.84 ALDH1A1 (0.54) ALDH1A1LMNAKMT2APOLBL3MBTL1
SCHEMBL16413095 0.84 ALDH1A1 (0.66) ALDH1A1CYP2C19LMNAKMT2A
SCHEMBL3313171 0.82 ALDH1A1 (0.45) ALDH1A1CYP2C19LMNATDP1HTT
SCHEMBL7684130 0.82 ALDH1A1 (0.52) ALDH1A1CYP2C19LMNATDP1HTT

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
WO-2010049731-A1 PYRAZOLO- AND IMIDAZOPYRIDINYLPYRIMIDINEAMINES AS IGF-1R TYROSINE KINASE INHIBITORS ASTRAZENECA AB (SE) 2010-05-06 WO disclosed
US-20100105655-A1 NOVEL COMPOUNDS 515 ASTRAZENECA AB 2010-04-29 US disclosed
US-20090318523-A1 BENZOISOINDOLE DERIVATIVES AND THEIR USE AS EP4 RECEPTOR AGONISTS GLAXO GROUP LIMITED 2009-12-24 US disclosed
WO-2008061955-A1 BENZOISOINDOLE DERIVATIVES AND THEIR USE AS EP4 RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2008-05-29 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-20090318523-A1 BENZOISOINDOLE DERIVATIVES AND THEIR USE AS EP4 RECEPTOR AGONISTS PTGER4, PTGER3, HTR4 ALDH1A1 1264/4885CYP2C19 284/4885LMNA 2184/4885
US-20100105655-A1 NOVEL COMPOUNDS 515 TYMS, ABCG2, UMPS ALDH1A1 649/4885CYP2C19 61/4885LMNA 3341/4885

“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.