SCHEMBL3726099

SCHEMBL3726099

O=C(O)C1(CCO)c2ccccc2-c2ccccc21

nearest known ligand 0.52

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
THRB P10828 1/20 0.52
TDP1 Q9NUW8 1/20 0.52
APEX1 P27695 1/20 0.50
KIF11 P52732 1/20 0.36
KMT2A Q03164 2/20 0.36
PDK2 Q15119 6/20 0.35
GAA P10253 1/20 0.35
MAPT P10636 1/20 0.35
RAB9A P51151 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
S100A4 P26447 1/20 0.33

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
SCHEMBL15691696 0.90 THRB (0.57) THRBTDP1APEX1KIF11KMT2A
SCHEMBL17729938 0.87 THRB (0.47) THRBTDP1APEX1PDK2
SCHEMBL17742236 0.86 THRB (0.53) THRBTDP1APEX1KIF11KMT2A
SCHEMBL5285126 0.84 THRB (0.55) THRBTDP1APEX1KIF11KMT2A
SCHEMBL6187511 0.83 THRB (0.50) THRBTDP1APEX1PDK2MAPT
SCHEMBL15691564 0.82 THRB (0.57) THRBTDP1APEX1KIF11KMT2A
SCHEMBL1701331 0.80 THRB (0.47) THRBTDP1APEX1
SCHEMBL5863723 0.79 THRB (0.46) THRBTDP1APEX1PDK2
SCHEMBL6650659 0.79 HDAC1 (0.46) THRBTDP1APEX1GAAMAPT
Hydrochloric Acid SCHEMBL6777668 0.78 THRB (0.44) THRBTDP1APEX1PDK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101838218-A Ester compound and pharmaceutical use of the same JAPAN TOBACCO INC 2010-09-22 CN disclosed
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF JAPAN TOBACCO INC. 2010-06-24 US disclosed
CN-1630629-B Ester compound and medical use thereof JAPAN TOBACCO INC 2010-05-05 CN disclosed
US-7625948-B2 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2009-12-01 US disclosed
CN-1943786-A Ester compound and its medicinal application JAPAN TOBACCO INC (JP) 2007-04-11 CN disclosed
CN-1630629-A Ester compound and medical use thereof JAPAN TOBACCO INC (JP) 2005-06-22 CN disclosed
US-20050075367-A1 Ester compound and medicinal use thereof JAPAN TOBACCO INC. (JP) 2005-04-07 US disclosed
EP-1479666-A1 ESTER COMPOUND AND MEDICINAL USE THEREOF JAPAN TOBACCO INC. (JP) 2004-11-24 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-20050075367-A1 Ester compound and medicinal use thereof LIPC, CES1, MTTP THRB 347/4885TDP1 1604/4885APEX1 2984/4885
US-20100158996-A1 ESTER COMPOUND AND MEDICAL USE THEREOF LIPC, CES1, MTTP THRB 460/4885TDP1 1985/4885APEX1 3655/4885

“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.