SCHEMBL3496917

SCHEMBL3496917

O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(O)ccc2ccccc12

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX1 P51575 13/20 0.69
P2RX7 Q99572 4/20 0.69
P2RX4 Q99571 3/20 0.69
P2RX3 P56373 1/20 0.69
ALOX15 P16050 1/20 0.56
TMPRSS4 Q9NRS4 6/20 0.53
NFKB1 P19838 1/20 0.53
NFKB2 Q00653 1/20 0.53
RELA Q04206 1/20 0.53
SERPINE1 P05121 1/20 0.53
MEN1 O00255 1/20 0.52
IKBKB O14920 1/20 0.52
CHUK O15111 1/20 0.52
KDR P35968 1/20 0.52
FLT3 P36888 1/20 0.52
KMT2A Q03164 1/20 0.52
MYLK Q15746 1/20 0.52
MAP4K5 Q9Y4K4 1/20 0.52
TLR7 Q9NYK1 1/20 0.51
RXFP1 Q9HBX9 1/20 0.49

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
SCHEMBL330274 0.82 P2RX1 (1.00) P2RX1P2RX7P2RX4P2RX3ALOX15
SCHEMBL4971446 0.80 ALOX15 (0.67) ALOX15NFKB1NFKB2RELAMEN1
SCHEMBL330224 0.80 ALOX15 (0.60) P2RX1P2RX7P2RX4ALOX15TMPRSS4
SCHEMBL18341196 0.79 TRPV1 (0.48) P2RX1P2RX7P2RX4P2RX3ALOX15
SCHEMBL14582008 0.77 P2RX1 (0.61) P2RX1P2RX7P2RX4P2RX3TMPRSS4
SCHEMBL3497353 0.77 P2RX1 (0.72) P2RX1P2RX7P2RX4P2RX3TMPRSS4
SCHEMBL14582469 0.77 P2RX1 (0.62) P2RX1P2RX7P2RX4P2RX3TMPRSS4
SCHEMBL13475222 0.76 P2RX1 (0.59) P2RX1ALOX15MEN1KMT2ARXFP1
SCHEMBL9407432 0.75 FADS1 (0.58) P2RX1P2RX7P2RX4ALOX15MEN1
SCHEMBL127962 0.75 P2RX1 (1.00) P2RX1P2RX7P2RX4P2RX3TMPRSS4

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
EP-1512397-B1 O-SUBSTITUTED HYDROXYARYL DERIVATIVES INST MED MOLECULAR DESIGN INC (JP) 2014-10-08 EP disclosed
US-20100113770-A1 O-SUBSTITUTED HYDROXYARYL DERIVATIVES INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2010-05-06 US disclosed
US-7626042-B2 O-substituted hydroxyaryl derivatives INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2009-12-01 US disclosed
US-20060094718-A1 2-Morpholinocarbonyloxy-),5-(phenylethenyl,N-((3,5-bistrifluoromethyl-)phenyl)-benzamide; inhibitors of nuclear factor kappa B activation; cytokine suppressive antiinflammatory drugs(interleukin (IL-1, IL-6, IL-8) inhibitors); tumor necrosis factor (TNF-alpha) inhibitors; side effects reduction INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2006-05-04 US disclosed
EP-1512397-A1 O-SUBSTITUTED HYDROXYARYL DERIVATIVES Institute of Medicinal Molecular Design, Inc. (JP) 2005-03-09 EP 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-20060094718-A1 2-Morpholinocarbonyloxy-),5-(phenylethenyl,N-((3,5-bistrifluoromethyl-)phenyl)-benzamide; inhibitors of nuclear factor kappa B activation; cytokine suppressive antiinflammatory drugs(interleukin (IL-1, IL-6, IL-8) inhibitors); tumor necrosis factor (TNF-alpha) inhibitors; side effects reduction IL1A, TNF, NFKBIA P2RX1 2507/4885P2RX7 2251/4885P2RX4 3900/4885
US-20100113770-A1 O-SUBSTITUTED HYDROXYARYL DERIVATIVES RELA, NFKBIA, NFE2 P2RX1 3644/4885P2RX7 3286/4885P2RX4 4206/4885

“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.