SCHEMBL3498211

SCHEMBL3498211

O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OC(=O)N2CCOCC2)ccc2ccccc12

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX1 P51575 3/20 0.49
P2RX3 P56373 1/20 0.49
P2RX4 Q99571 1/20 0.49
P2RX7 Q99572 1/20 0.49
TP53 P04637 3/20 0.46
ALDH1A1 P00352 1/20 0.45
SMN1; SMN2 Q16637 4/20 0.43
NFKB1 P19838 2/20 0.43
NFKB2 Q00653 2/20 0.43
RELA Q04206 2/20 0.43
POLB P06746 2/20 0.43
MAPT P10636 2/20 0.43
GAA P10253 1/20 0.43
NPC1 O15118 3/20 0.42
RAB9A P51151 3/20 0.42
LMNA P02545 3/20 0.42
NCEH1 Q6PIU2 2/20 0.42
HPGD P15428 2/20 0.41
HTT P42858 2/20 0.41
CYP1A2 P05177 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
SCHEMBL3498004 0.83 KMT2A (0.52) P2RX1P2RX3P2RX4P2RX7TP53
SCHEMBL6101665 0.80 GAA (0.50) P2RX1P2RX4P2RX7TP53ALDH1A1
SCHEMBL3498301 0.79 EPHX1 (0.49) P2RX1P2RX4P2RX7TP53ALDH1A1
SCHEMBL3496734 0.79 TMPRSS4 (0.56) P2RX1P2RX4P2RX7TP53ALDH1A1
SCHEMBL13698751 0.78 TMPRSS4 (0.55) P2RX1P2RX4P2RX7TP53ALDH1A1
SCHEMBL6102718 0.77 MAOB (0.47) P2RX1P2RX4P2RX7TP53ALDH1A1
SCHEMBL6102407 0.77 RAB9A (0.50) P2RX1TP53SMN1; SMN2POLBMAPT
SCHEMBL6102715 0.76 P2RX1 (0.46) P2RX1P2RX4P2RX7TP53SMN1; SMN2
SCHEMBL3498205 0.76 TMPRSS4 (0.55) P2RX1P2RX4P2RX7TP53ALDH1A1
SCHEMBL3496917 0.73 P2RX1 (0.69) P2RX1P2RX3P2RX4P2RX7NFKB1

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 2507/4885P2RX3 3144/4885P2RX4 3900/4885
US-20100113770-A1 O-SUBSTITUTED HYDROXYARYL DERIVATIVES RELA, NFKBIA, NFE2 P2RX1 3644/4885P2RX3 3638/4885P2RX4 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.