SCHEMBL12523909

SCHEMBL12523909

O=[N+]([O-])c1ccc(C=C(c2ccc(CO)cc2)c2ccc(CO)cc2)cc1

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
FBP1 P09467 1/20 0.49
TSHR P16473 2/20 0.49
ALDH1A1 P00352 3/20 0.46
CYP2C19 P33261 1/20 0.46
CES1 P23141 1/20 0.44
BRAF P15056 2/20 0.44
CA1 P00915 2/20 0.43
CA2 P00918 2/20 0.43
LOXL2 Q9Y4K0 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
AKR1C3 P42330 1/20 0.43
GSK3B P49841 1/20 0.42
KDM4E B2RXH2 1/20 0.42
MAPT P10636 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
APP P05067 1/20 0.42
MAPK1 P28482 1/20 0.42
ESR1 P03372 1/20 0.42
ESR2 Q92731 1/20 0.42

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
SCHEMBL2685237 0.82 CES2 (0.61) FBP1ALDH1A1CES1BRAFTDP1
SCHEMBL2685238 0.82 CES2 (0.61) FBP1ALDH1A1CES1BRAFTDP1
SCHEMBL5434503 0.82 ESR1 (0.66) FBP1TSHRALDH1A1CES1CA1
SCHEMBL5685314 0.82 ESR1 (0.66) FBP1TSHRALDH1A1CES1CA1
SCHEMBL19439752 0.82 ESR1 (0.66) FBP1TSHRALDH1A1CES1CA1
SCHEMBL12973308 0.82 PTGS2 (0.59) FBP1TSHRALDH1A1CYP2C19LOXL2
Paranitrobenzyl Alcohol SCHEMBL114620 0.81 TSHR (0.69) TSHRALDH1A1CYP2C19CES1CA1
SCHEMBL27942881 0.80 BCHE (0.59) FBP1ALDH1A1CES1BRAFTDP1
SCHEMBL413193 0.78 SRD5A2 (0.65) TSHRALDH1A1CES1CA1CA2
SCHEMBL5681533 0.77 MAPT (0.70) ALDH1A1KDM4EMAPTSMN1; SMN2APP

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-9409859-B2 Substituted diphenyl derivatives CREATIVE THERAPEUTICS GMBH (DE) 2016-08-09 US disclosed
WO-2012122969-A1 SUBSTITUTED DIPHENYL DERIVATIVES CREATIVE THERAPEUTICS GMBH (DE) 2012-09-20 WO disclosed
US-20070099876-A1 Target directed chemotherapy of tumours of the sexual organs TRIN GMBH (CH) 2007-05-03 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-20070099876-A1 Target directed chemotherapy of tumours of the sexual organs GPER1, SHBG, GNRHR FBP1 3493/4885TSHR 1181/4885ALDH1A1 769/4885

“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.