SCHEMBL6766289

SCHEMBL6766289

COc1c(/C=C/c2ccc([N+](=O)[O-])cc2)cc(Br)cc1CC(F)(F)F

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 7/20 0.50
TLR9 Q9NR96 1/20 0.46
PTGS1 P23219 2/20 0.46
CYP19A1 P11511 2/20 0.45
KRAS P01116 2/20 0.42
NFE2L2 Q16236 1/20 0.39
SNCA P37840 1/20 0.37
MAOA P21397 1/20 0.37
MAOB P27338 1/20 0.37
NPC1 O15118 1/20 0.36
MAPT P10636 1/20 0.36
RAB9A P51151 1/20 0.36
APP P05067 1/20 0.36

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
SCHEMBL13263822 0.80 PTGS2 (0.58) PTGS2TLR9PTGS1CYP19A1KRAS
SCHEMBL2618843 0.80 PTGS2 (0.54) PTGS2TLR9PTGS1CYP19A1KRAS
SCHEMBL726164 0.76 PTGS2 (0.52) PTGS2TLR9PTGS1CYP19A1KRAS
SCHEMBL2111797 0.76 PTGS2 (0.52) PTGS2TLR9PTGS1CYP19A1KRAS
SCHEMBL6765969 0.74 ERN1 (0.43)
SCHEMBL4257030 0.70 PTGS2 (0.53) PTGS2TLR9PTGS1CYP19A1KRAS
SCHEMBL3054757 0.69 TLR9 (0.76) PTGS2TLR9PTGS1CYP19A1KRAS
SCHEMBL3054759 0.69 TLR9 (0.76) PTGS2TLR9PTGS1CYP19A1KRAS
SCHEMBL4263095 0.69 PTGS2 (0.68) PTGS2TLR9PTGS1CYP19A1KRAS
SCHEMBL4263101 0.69 PTGS2 (0.68) PTGS2TLR9PTGS1CYP19A1KRAS

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
US-8178547-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC (US) 2012-05-15 US disclosed
US-8178547-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC (US) 2012-05-15 US disclosed
US-20100158860-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS STEINER SANDRA 2010-06-24 US disclosed
US-20100158860-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS STEINER SANDRA 2010-06-24 US 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-20100158860-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS RFC1, RRP1B, RRBP1 PTGS2 4240/4885TLR9 2861/4885PTGS1 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.