SCHEMBL3897393

SCHEMBL3897393

CC1=C(C(=O)O)C(c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)CC(=O)N1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GPBAR1 Q8TDU6 4/20 0.44
LMNA P02545 4/20 0.42
ALDH1A1 P00352 3/20 0.42
MAPK1 P28482 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
HTT P42858 1/20 0.41
KMT2A Q03164 3/20 0.41
KDM4E B2RXH2 1/20 0.41
MEN1 O00255 1/20 0.41
MAPT P10636 1/20 0.41
THRB P10828 1/20 0.41
ROCK1 Q13464 5/20 0.39
RPS6KA1 Q15418 4/20 0.39
RPS6KB1 P23443 3/20 0.39
TP53 P04637 3/20 0.39
SMN1; SMN2 Q16637 1/20 0.38
ROCK2 O75116 1/20 0.38
GAA P10253 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
SCHEMBL3884647 0.89 HTT (0.56) GPBAR1LMNAALDH1A1MAPK1TDP1
SCHEMBL4056646 0.84 LMNA (0.53) GPBAR1LMNAALDH1A1MAPK1TDP1
SCHEMBL3895930 0.77 GPBAR1 (0.67) GPBAR1LMNAHTTROCK1RPS6KA1
SCHEMBL3884964 0.77 ROCK1 (0.74) ROCK1RPS6KA1RPS6KB1ROCK2
SCHEMBL16087929 0.77 LMNA (0.61) LMNAALDH1A1MAPK1HTTKMT2A
SCHEMBL16087935 0.77 LMNA (0.61) LMNAALDH1A1MAPK1HTTKMT2A
SCHEMBL5661329 0.74 ADRA1A (0.52) GPBAR1LMNAHTTTP53
SCHEMBL7928701 0.74 ADRA1A (0.52) GPBAR1LMNAHTTTP53
SCHEMBL8004288 0.74 ADRA1A (0.52) GPBAR1LMNAHTTTP53
SCHEMBL17478147 0.74 GPBAR1 (0.47) GPBAR1LMNAHTTROCK1RPS6KA1

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
US-7592357-B2 Compounds SMITHKLINE BEECHAM CORPORATION (US) 2009-09-22 US disclosed
EP-1718638-A4 NOVEL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2009-04-22 EP disclosed
US-20080058384-A1 Novel Compounds GLAXOSMITHKLINE LLC 2008-03-06 US disclosed
EP-1718638-A1 NOVEL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-11-08 EP disclosed
WO-2005082890-A1 NOVEL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2005-09-09 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-20080058384-A1 Novel Compounds ARHGDIB, TNK2, ROCK2 GPBAR1 2826/4885LMNA 3788/4885ALDH1A1 4603/4885

“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.