SCHEMBL97996

SCHEMBL97996

O=[N+]([O-])c1cc(OCCOc2ccc(CCO)cc2)ccc1-c1ccccc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGES O14684 2/20 0.47
PPARG P37231 6/20 0.46
TDP1 Q9NUW8 2/20 0.46
KMT2A Q03164 2/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
MAPT P10636 2/20 0.46
MEN1 O00255 1/20 0.46
LMNA P02545 1/20 0.46
XBP1 P17861 1/20 0.46
MAPK1 P28482 1/20 0.46
ALDH1A1 P00352 2/20 0.43
NPC1 O15118 1/20 0.42
RAB9A P51151 1/20 0.42
TSHR P16473 1/20 0.42
KDM4E B2RXH2 1/20 0.41
CYP19A1 P11511 3/20 0.41
CYP11B1 P15538 3/20 0.41
CYP11B2 P19099 3/20 0.41
FFAR1 O14842 2/20 0.41
FFAR4 Q5NUL3 2/20 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
SCHEMBL99479 0.84 PNLIP (0.46) PTGESPPARGTDP1KMT2ASMN1; SMN2
SCHEMBL98047 0.82 PTGES (0.43) PTGESPPARGTDP1KMT2ASMN1; SMN2
SCHEMBL3378991 0.81 ALDH1A1 (0.44) PTGESTDP1KMT2ASMN1; SMN2MAPT
SCHEMBL27852973 0.78 TDP1 (0.45) PTGESPPARGTDP1KMT2ASMN1; SMN2
SCHEMBL98583 0.78 TDP1 (0.45) PTGESPPARGTDP1KMT2ASMN1; SMN2
SCHEMBL7251777 0.77 PTGES (0.60) PTGESTDP1KMT2ASMN1; SMN2MAPT
SCHEMBL28771711 0.76 TSHR (0.74) MAPTALDH1A1TSHRKCNH2
SCHEMBL7468121 0.76 ALDH1A1 (0.49) PTGESTDP1KMT2ASMN1; SMN2MAPT
SCHEMBL7464754 0.76 ALDH1A1 (0.49) PTGESTDP1KMT2ASMN1; SMN2MAPT
SCHEMBL11452569 0.75 ALDH1A1 (0.59) PTGESTDP1KMT2ASMN1; SMN2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9072734-B2 Quaternary ammonium salt compounds TEIJIN PHARMA LIMITED (JP) 2015-07-07 US disclosed
EP-2426121-A1 QUATERNARY AMMONIUM SALT COMPOUND Teijin Pharma Limited (JP) 2012-03-07 EP disclosed
US-20120046467-A1 QUATERNARY AMMONIUM SALT COMPOUNDS TEIJIN PHARMA LIMITED (JP) 2012-02-23 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-20120046467-A1 QUATERNARY AMMONIUM SALT COMPOUNDS ADRB2, AGTR2, ADRB3 PTGES 4412/4885PPARG 1306/4885TDP1 4429/4885

“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.