SCHEMBL3473104

SCHEMBL3473104

O=[N+]([O-])c1cccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)s2)c1

nearest known ligand 0.62

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 5/20 0.62
PTGS1 P23219 5/20 0.62
ALPL P05186 1/20 0.41
ALPI P09923 1/20 0.41
RXRA P19793 2/20 0.40
NR1H2 P55055 2/20 0.40
NR1H3 Q13133 2/20 0.40
MAPK14 Q16539 2/20 0.40
ABHD16A O95870 1/20 0.39
MLYCD O95822 1/20 0.38
KDM4E B2RXH2 1/20 0.38
MEN1 O00255 1/20 0.38
MAPT P10636 1/20 0.38
KMT2A Q03164 1/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
DDR2 Q16832 1/20 0.38

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
SCHEMBL12978741 0.82 PTGS2 (0.70) PTGS2PTGS1RXRANR1H2NR1H3
SCHEMBL3474440 0.82 PTGS2 (0.64) PTGS2PTGS1RXRANR1H2NR1H3
SCHEMBL3277724 0.79 PTGS1 (0.68) PTGS2PTGS1MAPK14KDM4EMAPT
SCHEMBL3277751 0.78 PTGS1 (0.49) PTGS2PTGS1ALPLALPIMAPK14
SCHEMBL6352112 0.76 PTGS2 (1.00) PTGS2PTGS1MAPK14
SCHEMBL4611010 0.72 RXRA (0.55) PTGS2PTGS1RXRANR1H2NR1H3
SCHEMBL8721286 0.71 APP (0.51) MEN1MAPTKMT2ANPC1RAB9A
SCHEMBL12978634 0.71 PTGS1 (0.71) PTGS2PTGS1RXRANR1H2NR1H3
SCHEMBL7327704 0.70 PTGS1 (0.62) PTGS2PTGS1KDM4EMEN1KMT2A
SCHEMBL8639120 0.70 PTGS2 (0.68) PTGS2PTGS1RXRANR1H2NR1H3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8703805-B2 Modulators of LXR EXELIXIS PATENT COMPANY LLC (US) 2014-04-22 US disclosed
US-8703805-B2 Modulators of LXR EXELIXIS PATENT COMPANY LLC (US) 2014-04-22 US disclosed
US-8703805-B2 Modulators of LXR EXELIXIS PATENT COMPANY LLC (US) 2014-04-22 US disclosed
CN-101248048-B Imidazole based LXR modulators EXELIXIS INC 2013-08-28 CN disclosed
US-20100331295-A1 MODULATORS OF LXR EXELIXIS, INC. (US) 2010-12-30 US disclosed
US-20100331295-A1 MODULATORS OF LXR EXELIXIS, INC. (US) 2010-12-30 US disclosed
US-20100331295-A1 MODULATORS OF LXR EXELIXIS, INC. (US) 2010-12-30 US disclosed
CN-101248048-A Imidazole based LXR modulators EXELIXIS INC (US) 2008-08-20 CN disclosed
WO-2007002559-A1 PYRAZOLE BASED LXR MODULATORS EXELIXIS, INC. (US) 2007-01-04 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-20100331295-A1 MODULATORS OF LXR NR1H2, NR1H3, NR1H4 PTGS2 1500/4885PTGS1 803/4885ALPL 2223/4885

“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.